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    Chemistry

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    Also known as: 63470-85-9, 2-methoxy-n-(2-nitro-5-phenylsulfanylphenyl)acetamide, 2-methoxy-n-(2-nitro-5-(phenylthio)phenyl)acetamide, Einecs 264-263-5, Ec 264-263-5, Dtxsid80979705
    Molecular Formula
    C15H14N2O4S
    Molecular Weight
    318.3  g/mol
    InChI Key
    LBHWUDRAIQBYHH-UHFFFAOYSA-N
    CAS 63470-85-9
    1 2D Structure

    CAS 63470-85-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-methoxy-N-(2-nitro-5-phenylsulfanylphenyl)acetamide
    2.1.2 InChI
    InChI=1S/C15H14N2O4S/c1-21-10-15(18)16-13-9-12(7-8-14(13)17(19)20)22-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,18)
    2.1.3 InChI Key
    LBHWUDRAIQBYHH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 63470-85-9

    2. 2-methoxy-n-(2-nitro-5-phenylsulfanylphenyl)acetamide

    3. 2-methoxy-n-(2-nitro-5-(phenylthio)phenyl)acetamide

    4. Einecs 264-263-5

    5. Ec 264-263-5

    6. Dtxsid80979705

    7. Zinc33605208

    8. W-111223

    9. 2-methoxy-n-[2-nitro-5-(phenylsulfanyl)phenyl]ethanimidic Acid

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 318.3 g/mol
    Molecular Formula C15H14N2O4S
    XLogP33.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass318.06742811 g/mol
    Monoisotopic Mass318.06742811 g/mol
    Topological Polar Surface Area109 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity382
    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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