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Also known as: 90536-66-6, 4-(methylsulfonyl)phenylacetic acid, 4-methylsulphonylphenylacetic acid, 4-mesylphenylacetic acid, 2-[4-(methylsulfonyl)phenyl]acetic acid, [4-(methylsulfonyl)phenyl]acetic acid
Molecular Formula
C9H10O4S
Molecular Weight
214.24  g/mol
InChI Key
HGGWOSYNRVOQJH-UHFFFAOYSA-N
FDA UNII
C39I2W89XI

CAS 90536-66-6
1 2D Structure

CAS 90536-66-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(4-methylsulfonylphenyl)acetic acid
2.1.2 InChI
InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
2.1.3 InChI Key
HGGWOSYNRVOQJH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CS(=O)(=O)C1=CC=C(C=C1)CC(=O)O
2.2 Other Identifiers
2.2.1 UNII
C39I2W89XI
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 90536-66-6

2. 4-(methylsulfonyl)phenylacetic Acid

3. 4-methylsulphonylphenylacetic Acid

4. 4-mesylphenylacetic Acid

5. 2-[4-(methylsulfonyl)phenyl]acetic Acid

6. [4-(methylsulfonyl)phenyl]acetic Acid

7. 2-(4-methylsulfonylphenyl)acetic Acid

8. (4-methanesulfonylphenyl)acetic Acid

9. 4-methylsulfonylphenylacetic Acid

10. 4-(methanesulfonyl)phenylacetic Acid

11. 4-methylsulfonyl Benzeneacetic Acid

12. Etoricoxib Related Compound B

13. C39i2w89xi

14. Benzeneacetic Acid, 4-(methylsulfonyl)-

15. 4-(methylsulphonyl)phenylacetic Acid

16. 4-(methylsulfonyl)benzeneacetic Acid

17. Mfcd00216495

18. 4-(methylsulfonyl)-benzeneacetic Acid

19. 4-(methylsulfonyl)-phenyl Acetic Acid

20. (4-methanesulfonyl-phenyl)-acetic Acid

21. 2-[4-(methylsulfonyl)phenyl]acetic Acid; 4-(methylsulfonyl)benzeneacetic Acid

22. 2-(4-methanesulfonylphenyl)acetic Acid

23. 4-mesylbenzeneacetic Acid

24. 4-mesyl-phenylacetic Acid

25. Unii-c39i2w89xi

26. Oprea1_189315

27. Schembl168163

28. Amy478

29. Dtxsid70341331

30. 4-methanesulfonylphenylacetic Acid

31. 4-methanesulphonylphenylacetic Acid

32. Hms1664f14

33. Zinc153769

34. 4-methylsulfonyl-benzeneacetic Acid

35. Albb-006288

36. Bcp07428

37. Cs-b0763

38. 4-methylsulphonyl Phenyl Acetic Acid

39. 4-(methanesulphonyl)phenylacetic Acid

40. 4-(methylsulfonyl) Phenylacetic Acid

41. 4-(methylsulfonyl)phenyl Acetic Acid

42. Benzenacetic Acid, 4-methylsulfonyl-

43. Ccg-48327

44. Stk503807

45. 4-(methanesulfonyl)phenyl Acetic Acid

46. Akos000279299

47. Ab04884

48. Ds-7927

49. 2-(4-(methylsulfonyl)phenyl)aceticacid

50. [4-(methylsulfonyl)phenyl]acetic Acid #

51. Sy028982

52. 4-(methylsulfonyl)phenylacetic Acid, 97%

53. Db-057210

54. Ft-0616799

55. M1899

56. Sr-01000637878-1

57. Brd-k15278633-001-01-3

58. Q27275141

59. Etoricoxib Related Compound B, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 214.24 g/mol
Molecular Formula C9H10O4S
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass214.02997997 g/mol
Monoisotopic Mass214.02997997 g/mol
Topological Polar Surface Area79.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity293
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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