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    BUILDING BLOCK

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    Chemistry

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    Also known as: Dtxsid30721397, Act06270, Akos015998858, Sb61308, Db-041750, Ft-0643016
    Molecular Formula
    C13H11NO6S
    Molecular Weight
    309.30  g/mol
    InChI Key
    DNKPBQVNNBANEQ-UHFFFAOYSA-N
    CAS 123855-55-0
    1 2D Structure

    CAS 123855-55-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(furan-2-ylmethylsulfinyl)-2-(4-nitrophenyl)acetic acid
    2.1.2 InChI
    InChI=1S/C13H11NO6S/c15-13(16)12(21(19)8-11-2-1-7-20-11)9-3-5-10(6-4-9)14(17)18/h1-7,12H,8H2,(H,15,16)
    2.1.3 InChI Key
    DNKPBQVNNBANEQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=COC(=C1)CS(=O)C(C2=CC=C(C=C2)[N+](=O)[O-])C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Dtxsid30721397

    2. Act06270

    3. Akos015998858

    4. Sb61308

    5. Db-041750

    6. Ft-0643016

    7. [(furan-2-yl)methanesulfinyl](4-nitrophenyl)acetic Acid

    2.3 Create Date
    2012-07-12
    3 Chemical and Physical Properties
    Molecular Weight 309.30 g/mol
    Molecular Formula C13H11NO6S
    XLogP31.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count5
    Exact Mass309.03070824 g/mol
    Monoisotopic Mass309.03070824 g/mol
    Topological Polar Surface Area133 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity415
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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