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    CAS 90536-66-6

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    CAS 90536-66-6
    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 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
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