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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 906820-08-4, 4-fluoroisoquinoline-5-sulfonyl chloride hcl, Schembl999448, 4-fluoro-isoquinoline-5-sulfonyl chloride hydrochloride, Bcp31362, Mfcd30342446
    Molecular Formula
    C9H6Cl2FNO2S
    Molecular Weight
    282.12  g/mol
    InChI Key
    CZBQKKWMAVBCJX-UHFFFAOYSA-N
    CAS 906820-08-4
    1 2D Structure

    CAS 906820-08-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-fluoroisoquinoline-5-sulfonyl chloride;hydrochloride
    2.1.2 InChI
    InChI=1S/C9H5ClFNO2S.ClH/c10-15(13,14)8-3-1-2-6-4-12-5-7(11)9(6)8;/h1-5H;1H
    2.1.3 InChI Key
    CZBQKKWMAVBCJX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC2=CN=CC(=C2C(=C1)S(=O)(=O)Cl)F.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 906820-08-4

    2. 4-fluoroisoquinoline-5-sulfonyl Chloride Hcl

    3. Schembl999448

    4. 4-fluoro-isoquinoline-5-sulfonyl Chloride Hydrochloride

    5. Bcp31362

    6. Mfcd30342446

    7. Sb13189

    8. Db-106821

    9. 4-fluoroisoquinoline-5-sulfonylchloridehydrochloride

    2.3 Create Date
    2015-02-02
    3 Chemical and Physical Properties
    Molecular Weight 282.12 g/mol
    Molecular Formula C9H6Cl2FNO2S
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area55.4
    Heavy Atom Count16
    Formal Charge0
    Complexity330
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

    BUILDING BLOCK

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