09576_FLUKA

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Also known as: 6192-52-5, 4-methylbenzenesulfonic acid hydrate, 4-methylbenzenesulfonic acid monohydrate, Benzenesulfonic acid, 4-methyl-, monohydrate, P-toluenesulphonic acid monohydrate, 4-toluenesulfonic acid monohydrate

Molecular Formula

C₇H₁₀O₄S

Molecular Weight

190.22 g/mol

InChI Key

KJIFKLIQANRMOU-UHFFFAOYSA-N

FDA UNII

3BTO78GAFF

1 2D Structure

09576_FLUKA

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methylbenzenesulfonic acid;hydrate

2.1.2 InChI

InChI=1S/C7H8O3S.H2O/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);1H2

2.1.3 InChI Key

KJIFKLIQANRMOU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.O

2.2 Other Identifiers

2.2.1 UNII

3BTO78GAFF

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-toluene Sulfonate

2. 4-toluenesulfonic Acid

3. 4-toluenesulfonic Acid Ammonium Salt

4. 4-toluenesulfonic Acid Monohydrate

5. 4-toluenesulfonic Acid, Calcium Salt

6. 4-toluenesulfonic Acid, Copper (2+) Salt

7. 4-toluenesulfonic Acid, Ion (1+)

8. 4-toluenesulfonic Acid, Lithium Salt

9. 4-toluenesulfonic Acid, Magnesium Salt

10. 4-toluenesulfonic Acid, Potassium Salt

11. 4-toluenesulfonic Acid, Rubidium Salt

12. 4-toluenesulfonic Acid, Silver (+1) Salt

13. 4-toluenesulfonic Acid, Sodium Salt

14. 4-toluenesulfonic Acid, Zinc Salt

15. P-toluene Sulfonate

16. P-toluene Sulphonic Acid

17. P-toluenesulfonate

18. P-toluenesulfonate Pyridinium

19. P-toluenesulfonic Acid

20. Para-toluene Sulfonate

21. Para-toluenesulfonic Acid

2.3.2 Depositor-Supplied Synonyms

1. 6192-52-5

2. 4-methylbenzenesulfonic Acid Hydrate

3. 4-methylbenzenesulfonic Acid Monohydrate

4. Benzenesulfonic Acid, 4-methyl-, Monohydrate

5. P-toluenesulphonic Acid Monohydrate

6. 4-toluenesulfonic Acid Monohydrate

7. P-toluene Sulfonic Acid Monohydrate

8. 4-methylbenzenesulfonic Acid;hydrate

9. 4-methylbenzene-1-sulfonic Acid Hydrate

10. Para-toluenesulfonic Acid Monohydrate

11. 4-methylbenzenesulphonic Acid Hydrate

12. Mfcd00142137

13. 3bto78gaff

14. P-toluenesulfonic Acid (monohydrate)

15. Tsoh

16. P-tsa

17. Ptoluenesulfonic Acid

18. Unii-3bto78gaff

19. Tosylate Hydrate

20. Tsoh Hydrate

21. Para-toluenesulfonic Acid Hydrate

22. Tsoh.water

23. P-toluenesulfonic Acid, Monohydrate

24. Tosylate Monohydrate

25. Tosylic Acid Hydrate

26. Para-toluene Sulfonic Acid Monohydrate

27. Ptoluene Sulfonic Acid

28. Ptsa Hoh

29. Ptsoh H2o

30. Ptsoh.h2o

31. Tosoh.h2o

32. P-tsoh H2o

33. P-tsoh.h2o

34. Ptsa H2o

35. Tos-oh.h2o

36. Tosylic Acid Monohydrate

37. Tsoh H2o

38. Tsoh-h2o

39. Tsoh.h2o

40. Ptsa.h2o

41. P-tsa H2o

42. Ts-oh.h2o

43. P-toluene Sulfonate Hydrate

44. P-toluenesulfonic Acid H2o

45. P-toluenesulfonic Acid.h2o

46. Schembl5350

47. Dsstox_cid_24316

48. Dsstox_rid_80149

49. Dsstox_gsid_44316

50. P-toluene Sulfonic Acid.h2o

51. P-toluenesufonic Acid Hydrate

52. P-toluensulfonic Acid Hydrate

53. P-toluenesulfonate Monohydrate

54. 4-toluenesulfonate Monohydrate

55. P-toluenesulfonic Acid Hydrate

56. P-toluenesulfonic Acid-hydrate

57. 4-toluenesulfonic Acid Hydrate

58. P-toluene Sulfonate Monohydrate

59. P-toluenesulphonic Acid Hydrate

60. P-toluenesulphonic Acid-hydrate

61. 4-toluenesulphonic Acid Hydrate

62. P-toluene Sulfonic Acid Hydrate

63. P-toluene Sulfonic Acid-hydrate

64. P-toluene-sulfonic Acid Hydrate

65. P-toluenesulfonic Acid. Hydrate

66. Toluene-p-sulfonic Acid Hydrate

67. P-toluenesulfonic Acidmonohydrate

68. Toluene-4-sulfonic Acid Hydrate

69. 4toluenesulfonic Acid Monohydrate

70. Chembl3183883

71. Dtxsid5044316

72. P-toluene Sulphonic Acid Hydrate

73. P-toluenesufonic Acid Monohydrate

74. P-toluenesulfonicacid Monohydrate

75. P-toluensulfonic Acid Monohydrate

76. Para-toluenesulfonic Acid-hydrate

77. Paratoluene Sulfonic Acid Hydrate

78. Toluene-p-sulphonic Acid Hydrate

79. 4-methylbenzenesulfonicacidhydrate

80. 4-toluene-sulphonic Acid Hydrate

81. Toluene-4-sulphonic Acid Hydrate

82. P-toluene Sulfonic Acidmonohydrate

83. P-toluenesulfonic Acid-monohydrate

84. P-toluensulphonic Acid Monohydrate

85. Para Toluene-sulfonic Acid Hydrate

86. Para-toluene Sulfonic Acid Hydrate

87. P-toluenesulphonic Acid-monohydrate

88. 4-toluenesulphonic Acid Monohydrate

89. P- Toluenesulfonic Acid Monohydrate

90. P-toluen Esulfonic Acid Monohydrate

91. P-toluene Sulfonic Acid-monohydrate

92. P-toluene-sulfonic Acid Monohydrate

93. P-toluenes Ulfonic Acid Monohydrate

94. P-toluenesulfonic Acid Mono Hydrate

95. P-toluenesulfonic Acid Mono-hydrate

96. P-toluenesulfonic Acid. Monohydrate

97. Toluene-p-sulfonic Acid Monohydrate

98. 4-toluene Sulfonic Acid Monohydrate

99. 4-toluene-sulfonic Acid Monohydrate

100. Bcp25868

101. P-toluene Sulphonic Acid Monohydrate

102. P-toluene-sulphonic Acid Monohydrate

103. P-toluenesulphonic Acid, Monohydrate

104. Para-toluensulfonic Acid Monohydrate

105. Paratoluenesulphonic Acid Monohydrate

106. Rho-toluenesulfonic Acid Monohydrate

107. Toluene 4-sulfonic Acid Monohydrate

108. Toluene-4 Sulfonic Acid Monohydrate

109. Toluene-4-sulfonic Acid Monohydrate

110. Toluene-p-sulphonic Acid Monohydrate

111. 4-toluenesulphonic Acid Mono Hydrate

112. P-toluene Sulfonic Acid Mono Hydrate

113. P-toluene Sulfonic Acid-mono Hydrate

114. Para-toluenesulfonic Acid-monohydrate

115. Paratoluene Sulfonic Acid Monohydrate

116. Paratoluene-sulfonic Acid Monohydrate

117. Toluene-4-sulphonic Acid Monohydrate

118. Tox21_300710

119. 4-methyl Benzenesulfonic Acid Hydrate

120. 4-methylbenzenesulfonic Acid, Hydrate

121. Ac-793

122. S6188

123. Para-toluenesulfonic Acid Mono Hydrate

124. Para-toluenesulfonic Acid Mono-hydrate

125. Para-toluenesulfonic Acid, Monohydrate

126. Para-toluenesulphonic Acid Monohydrate

127. Akos000121975

128. P-toluenesulfonic Acid Monohydrate, Cp

129. Para Toluene Sulphonic Acid Monohydrate

130. Para-toluene Sulphonic Acid Monohydrate

131. Cs-w015891

132. Hy-w015175

133. Para-toluene Sulfonic Acid Mono Hydrate

134. Sb18320

135. 4-methylbenzenesulfonic Acid-monohydrate

136. Para-toluene Sulphonic Acid Mono Hydrate

137. 4-methyl Benzenesulfonic Acid Monohydrate

138. 4-methylbenzenesulfonic Acid Mono Hydrate

139. 4-methylbenzenesulphonic Acid Monohydrate

140. Ncgc00254617-01

141. (4-methylphenyl)sulfonic Acid Monohydrate

142. Bp-11003

143. Cas-6192-52-5

144. Ft-0619528

145. P-toluenesulfonic Acid Monohydrate, Acs Grade

146. D77781

147. P-toluenesulfonic Acid Monohydrate [mi]

148. P-toluenesulfonic Acid Monohydrate, Ar, >=99%

149. A833488

150. P-toluenesulfonic Acid Monohydrate, P.a., 98.5%

151. Q27257015

152. P-toluenesulfonic Acid Monohydrate, Reagent Grade, 98%

153. P-toluenesulfonic Acid Monohydrate, Acs Reagent, >=98.5%

154. P-toluenesulfonic Acid Monohydrate, Reagentplus(r), >=98%

155. P-toluenesulfonic Acid Monohydrate, Saj First Grade, >=99.0%

156. P-toluenesulfonic Acid Monohydrate, Saj Special Grade, >=99.0%

157. P-toluenesulfonic Acid Monohydrate, Vetec(tm) Reagent Grade, 98%

158. P-toluenesulfonic Acid Monohydrate, >=98.0% (t), >=98.0% (hplc)

159. P-toluenesulfonic Acid Monohydrate, >=99% (calc. To H2o Free Subst.)

160. P-toluenesulfonic Acid Monohydrate, Puriss., For Acetyl Determination, >=98.5% (t)

161. Methylbenzenesulfonic Acid Monohydrate 4-methylbenzenesulfonic Acid Monohydrate 4-toluenesulfonic Acid Monohydrate 4-toluenesulphon

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₀O₄S
Molecular Weight	190.22 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	190.02997997 g/mol
Monoisotopic Mass	190.02997997 g/mol
Topological Polar Surface Area	63.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	206
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2