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    BUILDING BLOCK

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    Chemistry

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    Also known as: 53984-39-7, [2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate, Schembl17831390, Dtxsid801163431, C15949, 2-chloro-1-(2,4-dichlorophenyl)ethylmethanesulfonate
    Molecular Formula
    C9H9Cl3O3S
    Molecular Weight
    303.6  g/mol
    InChI Key
    RLMONYZNSJOXOH-UHFFFAOYSA-N
    CAS 53984-39-7
    1 2D Structure

    CAS 53984-39-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate
    2.1.2 InChI
    InChI=1S/C9H9Cl3O3S/c1-16(13,14)15-9(5-10)7-3-2-6(11)4-8(7)12/h2-4,9H,5H2,1H3
    2.1.3 InChI Key
    RLMONYZNSJOXOH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CS(=O)(=O)OC(CCl)C1=C(C=C(C=C1)Cl)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 53984-39-7

    2. [2-chloro-1-(2,4-dichlorophenyl)ethyl] Methanesulfonate

    3. Schembl17831390

    4. Dtxsid801163431

    5. C15949

    6. 2-chloro-1-(2,4-dichlorophenyl)ethylmethanesulfonate

    7. Benzenemethanol, 2,4-dichloro-alpha-(chloromethyl)-, 1-methanesulfonate

    2.3 Create Date
    2016-08-06
    3 Chemical and Physical Properties
    Molecular Weight 303.6 g/mol
    Molecular Formula C9H9Cl3O3S
    XLogP33
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count4
    Exact Mass301.933798 g/mol
    Monoisotopic Mass301.933798 g/mol
    Topological Polar Surface Area51.8 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity315
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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