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  • 1,3-Propanediyl 3-nitrobenzenesulfonate,Benzenesulfonic acid, 3-nitro-
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    1,3-Propanediyl 3-nitrobenzenesulfonate
    Benzenesulfonic acid, 3-nitro-, 1,3-propanediyl ester
    64704-13-8

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight446.40906 [g/mol]
    Molecular FormulaC15H14N2O10S2
    XLogP2.1
    H-Bond Donor0
    H-Bond Acceptor10
    Rotatable Bond Count8
    Exact Mass446.008986
    MonoIsotopic Mass446.008986
    Topological Polar Surface Area173
    Heavy Atom Count29
    Formal Charge0
    Complexity710
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count0
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: 3-(3-nitrophenyl)sulfonyloxypropyl 3-nitrobenzenesulfonate
    Canonical SMILES: C1=CC(=CC(=C1)S(=O)(=O)OCCCOS(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])[N+](=O)
    [O-]
    InChI: InChI=1/C15H14N2O10S2/c18-16(19)12-4-1-6-14(10-12)28(22,
    23)26-8-3-9-27-29(24,25)15-7-2-5-13(11-15)17(20)21/h1-2,4-7,10-11H,3,
    8-9H2

    ChemDrug版权识别码:66176513041437722
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