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    CAS 80-18-2

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    CAS 80-18-2
    Also known as: 80-18-2, Methyl benzenesulphonate, Benzenesulfonic acid, methyl ester, Methyl besylate, Benzenesulfonic acid methyl ester, Methylbenzenesulfonate
    Molecular Formula
    C7H8O3S
    Molecular Weight
    172.20  g/mol
    InChI Key
    CZXGXYBOQYQXQD-UHFFFAOYSA-N
    FDA UNII
    69X50842RM
    1 2D Structure

    CAS 80-18-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl benzenesulfonate
    2.1.2 InChI
    InChI=1S/C7H8O3S/c1-10-11(8,9)7-5-3-2-4-6-7/h2-6H,1H3
    2.1.3 InChI Key
    CZXGXYBOQYQXQD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COS(=O)(=O)C1=CC=CC=C1
    2.2 Other Identifiers
    2.2.1 UNII
    69X50842RM
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 80-18-2

    2. Methyl Benzenesulphonate

    3. Benzenesulfonic Acid, Methyl Ester

    4. Methyl Besylate

    5. Benzenesulfonic Acid Methyl Ester

    6. Methylbenzenesulfonate

    7. 20nd3-5

    8. Nsc-3214

    9. Methyl Ester Of Benzenesulphonic Acid

    10. 69x50842rm

    11. Ccris 9156

    12. Nsc 3214

    13. Einecs 201-256-8

    14. Nsc 06624

    15. Brn 0908448

    16. Ai3-06624

    17. Methyl Benzene Sulfonate

    18. Methylbenzene Sulfonate

    19. Methyl Benzene-sulfonate

    20. Benzolsulfonsauremethylester

    21. Benzenesulfonic Acid Methyl

    22. Schembl94530

    23. 4-11-00-00029 (beilstein Handbook Reference)

    24. Dtxsid5052549

    25. Unii-69x50842rm

    26. Nsc3214

    27. Bcp22900

    28. Zinc1666649

    29. Mfcd00014737

    30. Akos000120218

    31. Ps-10679

    32. B0033

    33. Cs-0020960

    34. Ft-0622649

    35. E76340

    36. A839862

    37. J-522589

    38. Q18500364

    39. Z45457929

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 172.20 g/mol
    Molecular Formula C7H8O3S
    XLogP31.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass172.01941529 g/mol
    Monoisotopic Mass172.01941529 g/mol
    Topological Polar Surface Area51.8 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity196
    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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