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DTXCID406701
Also known as: 4-methylbenzenesulfonic acid, 104-15-4, 4-toluenesulfonic acid, P-toluenesulphonic acid, Toluene-4-sulfonic acid, Tosic acid
Molecular Formula
C7H8O3S
Molecular Weight
172.20  g/mol
InChI Key
JOXIMZWYDAKGHI-UHFFFAOYSA-N
FDA UNII
QGV5ZG5741

1 2D Structure

DTXCID406701

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-methylbenzenesulfonic acid
2.1.2 InChI
InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
2.1.3 InChI Key
JOXIMZWYDAKGHI-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)O
2.2 Other Identifiers
2.2.1 UNII
QGV5ZG5741
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. Para-toluene Sulfonate

20. Para-toluenesulfonic Acid

2.3.2 Depositor-Supplied Synonyms

1. 4-methylbenzenesulfonic Acid

2. 104-15-4

3. 4-toluenesulfonic Acid

4. P-toluenesulphonic Acid

5. Toluene-4-sulfonic Acid

6. Tosic Acid

7. P-tolylsulfonic Acid

8. Tosylic Acid

9. Toluenesulfonic Acid

10. P-methylbenzenesulfonic Acid

11. Benzenesulfonic Acid, 4-methyl-

12. P-methylphenylsulfonic Acid

13. Eltesol

14. P-toluenesulfonate

15. Methylbenzenesulfonic Acid

16. Cyclophil P T S A

17. Ar-toluenesulfonic Acid

18. P-toluolenesulfonic Acid

19. Para-toluene Sulfonate

20. Toluene Sulfonic Acid

21. Toluene-4-sulphonic Acid

22. P-toluene Sulfonic Acid

23. Cyzac 4040

24. Kyselina P-toluenesulfonova

25. Ptsa

26. Nacure 1040

27. Manro Ptsa 65 E

28. Manro Ptsa 65 H

29. Tsa-hp

30. Tsa-mh

31. Benzenesulfonic Acid, Methyl-

32. Manro Ptsa 65 Ls

33. P-toluene Sulfonate

34. Kyselina P-toluensulfonova

35. K-cure 1040

36. Toluen-4-sulfonsaeure

37. K-cure 040

38. Hsdb 2026

39. Toluene-p-sulfonate

40. Nsc 167068

41. P-toluene Sulphonic Acid

42. Para-toluenesulfonic Acid

43. Eltesol Tsx

44. Einecs 203-180-0

45. Unii-qgv5zg5741

46. Brn 0472690

47. P-toluensulfonic Acid

48. Qgv5zg5741

49. Dtxsid0026701

50. Chebi:27849

51. Ai3-26478

52. P-toluene-sulfonic Acid

53. Nsc-2167

54. Para-toluenesulphonic Acid

55. Activator-100t3

56. Taycatox-300

57. Nsc-167068

58. Dryer-900

59. Nacure-1040

60. 4-toluene Sulfonic Acid

61. Chembl541253

62. Cyzac-4040

63. Dtxcid406701

64. Tsa-95

65. 4-toluene-sulfonic Acid

66. Ec 203-180-0

67. 4-11-00-00241 (beilstein Handbook Reference)

68. Ad-3302w

69. Kc-1040

70. Tsoh

71. C-250

72. Wln: Wsqr D1

73. P-tsa

74. Toluenesulfonic Acid (van)

75. Tsu

76. Lisinopril Impurity B (ep Impurity)

77. Lisinopril Impurity B [ep Impurity]

78. 2(or 4)-toluenesulphonic Acid

79. Anastrozole Impurity F (ep Impurity)

80. Anastrozole Impurity F [ep Impurity]

81. P-toluenesulfonic Acid (ep Impurity)

82. P-toluenesulfonic Acid [ep Impurity]

83. Sultamicillin Impurity B (ep Impurity)

84. Sultamicillin Impurity B [ep Impurity]

85. Toluene-p-sulfonic Acid

86. Kyselina P-toluensulfonova [czech]

87. Kyselina P-toluenesulfonova [czech]

88. Paratoluene Sulphonic Acid

89. Para Toluene Sulfonic Acid

90. Tizanidine Hydrochloride Impurity I (ep Impurity)

91. Tizanidine Hydrochloride Impurity I [ep Impurity]

92. Tosicacid

93. 4-sulphotoluene

94. Ptsoh

95. Tosoh

96. P-toluenesulfonicacid

97. P-toluene Sulfonic Acid(monohydrate)

98. P-tsoh

99. Tos-oh

100. P-toluenesufonic Acid

101. 4-toluenesulfonicacid

102. P-toluene Sulfonicacid

103. P-toluene-sulfonicacid

104. P-toluensulphonic Acid

105. Paratoluensulfonic Acid

106. Ts-oh

107. P-toluen Sulfonic Acid

108. P-toluenesuiphonic Acid

109. P-toluenylsulfonic Acid

110. Paratoluenesulfonic Acid

111. 4-toluenesulphonic Acid

112. P -toluenesulfonic Acid

113. P- Toluenesulfonic Acid

114. P-tolu-enesulfonic Acid

115. P-toluyl Sulphonic Acid

116. Toluene P-sulfonic Acid

117. Para-toluensulfonic Acid

118. Rho-toluenesulfonic Acid

119. Paratoluenesulphonic Acid

120. P-toluene-sulphonic Acid

121. Toluene 4-sulfonic Acid

122. Toluene P-sulphonic Acid

123. Toluene-p-sulphonic Acid

124. Para Toluenesulfonic Acid

125. Paratoluene Sulfonic Acid

126. Paratoluene-sulfonic Acid

127. Schembl34

128. 4-toluene Sulphonic Acid

129. 4-toluene-sulphonic Acid

130. Rho-toluene Sulfonic Acid

131. Para Toluenesulphonic Acid

132. Para-toluene Sulfonic Acid

133. Para-toluene-sulfonic Acid

134. 4methylbenzenesulfonic Acid

135. 4-methylphenylsulfonic Acid

136. Para Toluene Sulphonic Acid

137. Para-toluene Sulphonic Acid

138. 4-methylphenylsulphonic Acid

139. Nciopen2_002932

140. Nciopen2_003096

141. 4-methylbenzenesulphonic Acid

142. 4-methyl-benzenesulfonic Acid

143. 4-methylbenzene Sulfonic Acid

144. 4-methylbenzene-sulfonic Acid

145. P-toluenesulfonic Acid (ptsa)

146. 4-methyl Benzene Sulfonic Acid

147. 4-methyl-benzene Sulphonic Acid

148. 4-methyl-benzene-sulphonic Acid

149. 4-methylbenzene-1-sulfonic Acid

150. Nsc2167

151. Pts-100

152. 4-toluenesulfinic Acid Sodium Salt

153. P-toluenesulfonic Acid [mi]

154. Tox21_202364

155. Ac-794

156. Bdbm50294029

157. Mfcd00064387

158. Nsc167068

159. Stl199173

160. Toluene Sulfonic Acid [inci]

161. Akos008966288

162. Am90497

163. At27303

164. Cs-w019626

165. Db03120

166. Ncgc00248146-01

167. Ncgc00248146-02

168. Ncgc00248146-03

169. Ncgc00259913-01

170. As-82150

171. Bp-31081

172. Cas-104-15-4

173. Sy011236

174. Ft-0648905

175. T0267

176. C06677

177. A800907

178. Ae-848/00887005

179. Q285878

180. Sr-01000944854

181. J-001117

182. Q-200514

183. Sr-01000944854-1

184. F1908-0079

185. Inchi=1/c7h8o3s/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5h,1h3,(h,8,9,10

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 172.20 g/mol
Molecular Formula C7H8O3S
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area62.8
Heavy Atom Count11
Formal Charge0
Complexity206
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Drug and Medication Information
4.1 Therapeutic Uses

EXPTL USE: IT WAS EFFECTIVE AGAINST CHRONIC MYELOGENOUS LEUKEMIA IN HUMANS AND HAD LITTLE TOXIC EFFECTS ON BONE MARROW.

HIRANO M; 864-T(P-TOLUENESULFONATE); GAN TO KAGAKU RYOHO 6 (1): 183 (1979)


5 Pharmacology and Biochemistry
5.1 Absorption, Distribution and Excretion

PROBABLY EXCRETED AS P-TOLUENESULFONIC ACID. /FROM TABLE/

Patty, F. (ed.). Industrial Hygiene and Toxicology: Volume II: Toxicology. 2nd ed. New York: Interscience Publishers, 1963., p. 1841


FOLLOWING ORAL OR IP ADMIN, P-TOLUENESULFONATE WAS EVENLY DISTRIBUTED IN TISSUES, EXCEPT IN BRAIN & FAT TISSUES.

HIRAMO M; GAN TO KAGAKU RYOHO 6 (1): 183 (1979)


5.2 Metabolism/Metabolites

YIELDS 3-METHYLCATECHOL IN PSEUDOMONAS: FOCHT, DD & WILLIAMS, FD, CAN J MICROBIOL, 16, 309 (1970); YIELDS 4-METHYLCATECHOL IN PSEUDOMONAS: CAIN, RB & FARR, DR, BIOCHEM J. 106, 859 (1968). /FROM TABLE/

Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. T-17


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