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    CAS 2516-97-4

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 2516-97-4, Methanesulfonylacetic acid, 2-methylsulfonylacetic acid, 2-methanesulfonylacetic acid, Methylsulfonylacetic acid, Acetic acid, (methylsulfonyl)-
    Molecular Formula
    C3H6O4S
    Molecular Weight
    138.14  g/mol
    InChI Key
    NYEHUAQIJXERLP-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-methylsulfonylacetic acid
    2.1.2 InChI
    InChI=1S/C3H6O4S/c1-8(6,7)2-3(4)5/h2H2,1H3,(H,4,5)
    2.1.3 InChI Key
    NYEHUAQIJXERLP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CS(=O)(=O)CC(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2516-97-4

    2. Methanesulfonylacetic Acid

    3. 2-methylsulfonylacetic Acid

    4. 2-methanesulfonylacetic Acid

    5. Methylsulfonylacetic Acid

    6. Acetic Acid, (methylsulfonyl)-

    7. (methylsulfonyl)acetic Acid

    8. Mfcd00051843

    9. Methanesulfonyl-acetic Acid

    10. Mesylacetic Acid

    11. Acetic Acid,2-(methylsulfonyl)-

    12. Acetic Acid, 2-(methylsulfonyl)-

    13. Methanesulfonyl Acetic Acid

    14. Methanesulphonylacetic Acid

    15. Methanesulphonyl Acetic Acid

    16. (methylsulphonyl)acetic Acid

    17. Methane Sulfonyl Acetic Acid

    18. 2-methylsulfonyl-acetic Acid

    19. 2-(methylsulfonyl)aceticacid

    20. 2-methanesulfonyl-acetic Acid

    21. Schembl190142

    22. Dtxsid90395674

    23. 2-( Methylsulfonyl) Acetic Acid

    24. Amy14249

    25. Str01174

    26. Zinc2510138

    27. Akos000174931

    28. Methanesulfonylacetic Acid, Aldrichcpr

    29. Cs-w004723

    30. Sy003200

    31. Db-067332

    32. Ft-0628295

    33. M2770

    34. En300-53677

    35. Z812516988

    2.3 Create Date
    2005-09-10
    3 Chemical and Physical Properties
    Molecular Weight 138.14 g/mol
    Molecular Formula C3H6O4S
    XLogP3-0.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass137.99867984 g/mol
    Monoisotopic Mass137.99867984 g/mol
    Topological Polar Surface Area79.8 Ų
    Heavy Atom Count8
    Formal Charge0
    Complexity172
    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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