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    M-Chlorosulfonylbenzoic Acid

    PharmaCompass
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    2D Structure
    Also known as: 4025-64-3, Benzoic acid, 3-(chlorosulfonyl)-, 3-chlorosulfonylbenzoic acid, 3-carboxybenzenesulfonyl chloride, M-chlorosulfonylbenzoic acid, 3-carboxyphenylsulfonyl chloride
    Molecular Formula
    C7H5ClO4S
    Molecular Weight
    220.63  g/mol
    InChI Key
    LMRKXSDOAFUINK-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-chlorosulfonylbenzoic acid
    2.1.2 InChI
    InChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
    2.1.3 InChI Key
    LMRKXSDOAFUINK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC(=C1)S(=O)(=O)Cl)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 4025-64-3

    2. Benzoic Acid, 3-(chlorosulfonyl)-

    3. 3-chlorosulfonylbenzoic Acid

    4. 3-carboxybenzenesulfonyl Chloride

    5. M-chlorosulfonylbenzoic Acid

    6. 3-carboxyphenylsulfonyl Chloride

    7. 3-carboxylbenzenesulfonyl Chloride

    8. Benzoic Acid, M-(chlorosulfonyl)-

    9. 3-chlorosulfonyl-benzoic Acid

    10. M-(chlorosulfonyl)benzoic Acid

    11. 3-(chlorosulfonyl) Benzoic Acid

    12. Mfcd00024877

    13. 3-(chlorosulphonyl)benzoic Acid

    14. 3-(chlorosulfonyl)benzoicacid

    15. Einecs 223-692-8

    16. Nsc 23778

    17. Nsc 44616

    18. 3-chlorosulphonylbenzoic Acid

    19. Schembl35030

    20. 3-chlorosulfonyl Benzoic Acid

    21. M-chlorosulphonyl-benzoic Acid

    22. 3-(chloro-sulfonyl)benzoic Acid

    23. 3-carboxylbenzenesulfonylchloride

    24. Dtxsid7063269

    25. Nsc23778

    26. Nsc44616

    27. Ck2211

    28. Nsc-23778

    29. Nsc-44616

    30. Stk386363

    31. Zinc59671575

    32. 3-(chlorosulfonyl)benzoic Acid, 95%

    33. Akos000120997

    34. Cs-w014244

    35. As-15739

    36. Am20060228

    37. Bb 0237908

    38. C3466

    39. Ft-0613739

    40. A825014

    41. W-106369

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 220.63 g/mol
    Molecular Formula C7H5ClO4S
    XLogP31.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass219.9597075 g/mol
    Monoisotopic Mass219.9597075 g/mol
    Topological Polar Surface Area79.8 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity292
    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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