CAS 825-90-1

Chemistry

Chemistry

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Also known as: 825-90-1, Monosodium 4-phenolsulfonate, Sodium p-phenolsulfonate, Sodium p-hydroxybenzenesulfonate, 4-hydroxybenzenesulfonic acid sodium salt, P-phenolsulfonic acid sodium salt

Molecular Formula

C₆H₅NaO₄S

Molecular Weight

196.16 g/mol

InChI Key

BYMHXIQVEAYSJD-UHFFFAOYSA-M

FDA UNII

95H8X8YVQR

1 2D Structure

CAS 825-90-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;4-hydroxybenzenesulfonate

2.1.2 InChI

InChI=1S/C6H6O4S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4,7H,(H,8,9,10);/q;+1/p-1

2.1.3 InChI Key

BYMHXIQVEAYSJD-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C1=CC(=CC=C1O)S(=O)(=O)[O-].[Na+]

2.2 Other Identifiers

2.2.1 UNII

95H8X8YVQR

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 825-90-1

2. Monosodium 4-phenolsulfonate

3. Sodium P-phenolsulfonate

4. Sodium P-hydroxybenzenesulfonate

5. 4-hydroxybenzenesulfonic Acid Sodium Salt

6. P-phenolsulfonic Acid Sodium Salt

7. Benzenesulfonic Acid, 4-hydroxy-, Monosodium Salt

8. 95h8x8yvqr

9. 28469-73-0

10. 4-phenolsulfonic Acid, Sodium Salt

11. Benzenesulfonic Acid, P-hydroxy-, Monosodium Salt

12. Sodium P-hydroxyphenylsulfonate

13. Sodium 4-hydroxybenzenesulfonate(x:1)

14. P-hydroxybenzenesulfonic Acid, Monosodium Salt

15. Benzenesulfonic Acid, 4-hydroxy-, Sodium Salt (1:1)

16. Sodium 4-hydroxybenzenesulphonate

17. Nsc-147483

18. Unii-95h8x8yvqr

19. Sodium P-phenolsulfonate Anhydrous

20. Einecs 212-550-0

21. Nsc 147483

22. Sodium Sulfophenate

23. Dsstox_cid_7321

24. 4-hydroxybenzenesulfonic Acid, Monosodium Salt

25. Dsstox_rid_78406

26. Dsstox_gsid_27321

27. Schembl125056

28. Sodium Phenolsulfonate Anhydrous

29. Sodium;4-hydroxybenzenesulfonate

30. Dtxsid8027321

31. Sodium 4-hydroxybenzene Sulfonate

32. 4-phenolsulfonic Acid Sodium Salt

33. P-phenolsulfonicacidsodiumsalt

34. Tox21_202560

35. 4-hydroxybenzenesulfonate Sodium Salt

36. Mfcd00044734

37. Akos003236944

38. Akos015897636

39. Cs-w010605

40. 4-hydroxybenzenesulfonicacid Sodium Salt

41. 4-hydroxybezenesulfonic Acid Sodium Salt

42. 4-hydroxyphenylsulfonic Acid Sodium Salt

43. Ncgc00260109-01

44. As-13614

45. Bp-31159

46. Cas-825-90-1

47. 4-hydroxybenzene Sulphonic Acid Sodium Salt

48. Ft-0618690

49. P0105

50. Phenol-4-sulfonic Acid Sodium Salt Dihydrate

51. S0824

52. W-104170

53. Q27271793

2.4 Create Date

2005-09-14

3 Chemical and Physical Properties

Molecular Formula	C₆H₅NaO₄S
Molecular Weight	196.16 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	195.98062409 g/mol
Monoisotopic Mass	195.98062409 g/mol
Topological Polar Surface Area	85.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	212
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

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CAS 825-90-1

CAS 825-90-1

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