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    BUILDING BLOCK

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    Chemistry

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    Also known as: 17178-11-9, 2-ethoxyethyl p-toluenesulfonate, P-toluenesulfonic-acid-(2-ethoxyethyl)-ester, 2-ethoxyethylp-toluenesulfonate, Schembl244712, Dtxsid10399598
    Molecular Formula
    C11H16O4S
    Molecular Weight
    244.31  g/mol
    InChI Key
    HXXNTEDKEYTYPD-UHFFFAOYSA-N
    CAS 17178-11-9
    1 2D Structure

    CAS 17178-11-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-ethoxyethyl 4-methylbenzenesulfonate
    2.1.2 InChI
    InChI=1S/C11H16O4S/c1-3-14-8-9-15-16(12,13)11-6-4-10(2)5-7-11/h4-7H,3,8-9H2,1-2H3
    2.1.3 InChI Key
    HXXNTEDKEYTYPD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOCCOS(=O)(=O)C1=CC=C(C=C1)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 17178-11-9

    2. 2-ethoxyethyl P-toluenesulfonate

    3. P-toluenesulfonic-acid-(2-ethoxyethyl)-ester

    4. 2-ethoxyethylp-toluenesulfonate

    5. Schembl244712

    6. Dtxsid10399598

    7. (2-ethoxy)ethyl P-toluenesulphonate

    8. Zinc2170903

    9. 2-ethoxyethyl4-methylbenzenesulfonate

    10. Akos005111037

    11. 2-ethoxyethyl 4-methylbenzene-1-sulfonate

    12. P-toluenesulfonic Acid 2-ethoxyethyl Ester

    13. Bb 0254645

    14. Cs-0257595

    2.3 Create Date
    2005-09-13
    3 Chemical and Physical Properties
    Molecular Weight 244.31 g/mol
    Molecular Formula C11H16O4S
    XLogP31.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass244.07693016 g/mol
    Monoisotopic Mass244.07693016 g/mol
    Topological Polar Surface Area61 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity273
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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