CAS 90536-66-6

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BUILDING BLOCK

7 Suppliers, 7 End Use APIs, 32 Related Intermediates

7 Suppliers
7 End Use APIs
32 Related Intermediates

Chemistry

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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

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 Formula	C₉H₁₀O₄S
Molecular Weight	214.24 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	214.02997997 g/mol
Monoisotopic Mass	214.02997997 g/mol
Topological Polar Surface Area	79.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	293
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	1