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    CAS 40412-06-4

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 40412-06-4, 2-(thiophen-2-yl)ethyl 4-methylbenzenesulfonate, 2-(2-thienyl)ethyl 4-methylbenzenesulfonate, 2-thiopheneethanol tosylate, 2-thiophen-2-ylethyl 4-methylbenzenesulfonate, Dkb7rkl3u8
    Molecular Formula
    C13H14O3S2
    Molecular Weight
    282.4  g/mol
    InChI Key
    HLPRKWVEMYDPAU-UHFFFAOYSA-N
    FDA UNII
    DKB7RKL3U8
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-thiophen-2-ylethyl 4-methylbenzenesulfonate
    2.1.2 InChI
    InChI=1S/C13H14O3S2/c1-11-4-6-13(7-5-11)18(14,15)16-9-8-12-3-2-10-17-12/h2-7,10H,8-9H2,1H3
    2.1.3 InChI Key
    HLPRKWVEMYDPAU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)OCCC2=CC=CS2
    2.2 Other Identifiers
    2.2.1 UNII
    DKB7RKL3U8
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 40412-06-4

    2. 2-(thiophen-2-yl)ethyl 4-methylbenzenesulfonate

    3. 2-(2-thienyl)ethyl 4-methylbenzenesulfonate

    4. 2-thiopheneethanol Tosylate

    5. 2-thiophen-2-ylethyl 4-methylbenzenesulfonate

    6. Dkb7rkl3u8

    7. 2-(2-thienyl)ethyl Toluene-p-sulfonate

    8. P-toluenesulfonic Acid 2-(2-thienyl)ethyl Ester

    9. Einecs 254-911-5

    10. 2-thiopheneethanol, 2-(4-methylbenzenesulfonate)

    11. Toluene-4-sulfonic Acid 2-thiophen-2-yl-ethyl Ester

    12. Unii-dkb7rkl3u8

    13. 2-thiopheneethanol 2-(4-methylbenzenesulfonate)

    14. Schembl1418052

    15. Dtxsid80193429

    16. Amy38861

    17. Bcp22702

    18. Cs-m1300

    19. Zinc2541800

    20. Mfcd05150366

    21. Akos015998847

    22. 2-(2-thienyl)ethyl P-toluenesulfonate

    23. 2-(2-thienyl)ethyl-4-toluene Sulfonate

    24. 2-thienylethyl P-toluenesulfonate

    25. 2-(2-thienyl)ethyl Paratoluene Sulfonate

    26. Ac-23325

    27. As-17867

    28. 2-(2-thienyl)-ethyl Para-toluenesulfonate

    29. 2-(2-thienyl)-ethyl Paratoluene Sulfonate

    30. 2-[2-(4-toluenesulfonyloxy)ethyl]thiophene

    31. Db-014097

    32. 2-thiopheneethanol, 4-methylbenzenesulfonate

    33. Ft-0659609

    34. T3064

    35. [2-(2-thienyl)ethyl] 4-methylbenzenesulfonate

    36. 2-(thiophen-2-yl)ethyl4-methylbenzenesulfonate

    37. A25004

    38. H10887

    39. 412t064

    40. W-110931

    41. 4-methylbenzenesulfonic Acid 2-(2-thienyl)ethyl Ester;2-(2-thienyl)ethyl 4-methylbenzenesulfonate;2-thiopheneethanol Tosylate;2-(thiophen-2-yl)ethyl 4-methylbenzenesulfonate;2-(2-thienyl)ethyl 4-methylbenzenesulfonate

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 282.4 g/mol
    Molecular Formula C13H14O3S2
    XLogP33.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass282.03843665 g/mol
    Monoisotopic Mass282.03843665 g/mol
    Topological Polar Surface Area80 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity340
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1