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    CAS 6165-76-0

    PharmaCompass
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    2D Structure
    Also known as: 6165-76-0, Prop-2-yn-1-yl 4-methylbenzenesulfonate, Prop-2-ynyl 4-methylbenzenesulfonate, Propargyl tosylate, P-toluenesulfonic acid, 2-propynyl ester, 2-propyn-1-ol, 4-methylbenzenesulfonate
    Molecular Formula
    C10H10O3S
    Molecular Weight
    210.25  g/mol
    InChI Key
    LMBVCSFXFFROTA-UHFFFAOYSA-N
    FDA UNII
    XBC3GGJ44A
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    prop-2-ynyl 4-methylbenzenesulfonate
    2.1.2 InChI
    InChI=1S/C10H10O3S/c1-3-8-13-14(11,12)10-6-4-9(2)5-7-10/h1,4-7H,8H2,2H3
    2.1.3 InChI Key
    LMBVCSFXFFROTA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)OCC#C
    2.2 Other Identifiers
    2.2.1 UNII
    XBC3GGJ44A
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 6165-76-0

    2. Prop-2-yn-1-yl 4-methylbenzenesulfonate

    3. Prop-2-ynyl 4-methylbenzenesulfonate

    4. Propargyl Tosylate

    5. P-toluenesulfonic Acid, 2-propynyl Ester

    6. 2-propyn-1-ol, 4-methylbenzenesulfonate

    7. Propargyl P-toluene Sulfonate

    8. Xbc3ggj44a

    9. P-toluenesulfonic Acid Propargyl Ester

    10. Propargylp-toluenesulfonate

    11. Brn 1912957

    12. Ccris 9146

    13. Unii-xbc3ggj44a

    14. Propargyl P-toluenesulphonate

    15. 2-propynyl P-toluenesulfonate

    16. 4-11-00-00263 (beilstein Handbook Reference)

    17. Schembl1117279

    18. Dtxsid80210665

    19. Act04128

    20. Zinc2034118

    21. Mfcd01462194

    22. 2-propynyl 4-methylbenzenesulfonate #

    23. Akos015840418

    24. Ab10387

    25. Ac-7059

    26. Cs-w015112

    27. As-19271

    28. T1455

    29. 1-((p-toluenesulfonyl)oxy)-2-propyne

    30. Propargyl P-toluenesulfonate, >=97.0% (gc)

    31. A852321

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 210.25 g/mol
    Molecular Formula C10H10O3S
    XLogP31.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass210.03506535 g/mol
    Monoisotopic Mass210.03506535 g/mol
    Topological Polar Surface Area51.8 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity309
    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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