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    Chemistry

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    Also known as: 63547-25-1, Modafinil carboxylate methyl ester, Methyl (r)-(benzhydrylsulfinyl)acetate, Methyl [(rs)-(diphenylmethyl)sulfinyl]acetate, Modafinil ep impurity c, Schembl1537276
    Molecular Formula
    C16H16O3S
    Molecular Weight
    288.4  g/mol
    InChI Key
    JFMZFATUMFWKEA-UHFFFAOYSA-N
    CAS 63547-25-1
    1 2D Structure

    CAS 63547-25-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-benzhydrylsulfinylacetate
    2.1.2 InChI
    InChI=1S/C16H16O3S/c1-19-15(17)12-20(18)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,16H,12H2,1H3
    2.1.3 InChI Key
    JFMZFATUMFWKEA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)CS(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 63547-25-1

    2. Modafinil Carboxylate Methyl Ester

    3. Methyl (r)-(benzhydrylsulfinyl)acetate

    4. Methyl [(rs)-(diphenylmethyl)sulfinyl]acetate

    5. Modafinil Ep Impurity C

    6. Schembl1537276

    7. Dtxsid40434643

    8. Methyl (-)-benzhydrylsulfinylacetate

    9. Methyl (diphenylmethanesulfinyl)acetate

    10. (r)-methyl2-(benzhydrylsulfinyl)acetate

    11. Da-33136

    12. (benzhydrylsulfinyl)acetic Acid Methyl Ester

    13. A917990

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 288.4 g/mol
    Molecular Formula C16H16O3S
    XLogP32.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass288.08201554 g/mol
    Monoisotopic Mass288.08201554 g/mol
    Topological Polar Surface Area62.6 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity313
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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