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    CAS 219823-47-9

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 219823-47-9, (3r)-tetrahydrofuran-3-yl 4-methylbenzenesulfonate, A4fnd4p2ym, [(3r)-oxolan-3-yl] 4-methylbenzenesulfonate, (r)-toluene-4-sulfonic acid tetrahydrofuran-3-yl ester, (3r)-oxolan-3-yl 4-methylbenzene-1-sulfonate
    Molecular Formula
    C11H14O4S
    Molecular Weight
    242.29  g/mol
    InChI Key
    WWCNXHYRAKUQDB-SNVBAGLBSA-N
    FDA UNII
    A4FND4P2YM
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3R)-oxolan-3-yl] 4-methylbenzenesulfonate
    2.1.2 InChI
    InChI=1S/C11H14O4S/c1-9-2-4-11(5-3-9)16(12,13)15-10-6-7-14-8-10/h2-5,10H,6-8H2,1H3/t10-/m1/s1
    2.1.3 InChI Key
    WWCNXHYRAKUQDB-SNVBAGLBSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)OC2CCOC2
    2.1.5 Isomeric SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2CCOC2
    2.2 Other Identifiers
    2.2.1 UNII
    A4FND4P2YM
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 219823-47-9

    2. (3r)-tetrahydrofuran-3-yl 4-methylbenzenesulfonate

    3. A4fnd4p2ym

    4. [(3r)-oxolan-3-yl] 4-methylbenzenesulfonate

    5. (r)-toluene-4-sulfonic Acid Tetrahydrofuran-3-yl Ester

    6. (3r)-oxolan-3-yl 4-methylbenzene-1-sulfonate

    7. 4-methylbenzenesulfonic Acid (3r)-oxolan-3-yl Ester

    8. Tetrahydrofuran-3-yl 4-methylbenzenesulfonate, (3r)-

    9. 3-furanol, Tetrahydro-, 3-(4-methylbenzenesulfonate), (3r)-

    10. Mfcd27947543

    11. Unii-a4fnd4p2ym

    12. Schembl507364

    13. Zinc34165052

    14. Ac-29063

    15. Bs-16642

    16. Cs-0106178

    17. R)-3-(p-toluenesulfonyl) Oxytetrahydrofuran

    18. (3r)-oxolan-3-yl4-methylbenzene-1-sulfonate

    19. (r)-tetrahydrofuran-3-yl4-methylbenzenesulfonate

    20. (r)-3-(4-methylphenylsulfonyloxy)-tetrahydrofuran

    21. (r)-tetrahydrofuran-3-yl-4-methylbenzenesulfonate

    22. (r)-3-(4-methylphenyl-sulfonyloxy)-tetrahydrofuran

    23. (r)-3-[(4-methylphenyl)sulphonyloxy]-tetrahydrofuran

    24. [(3r)-tetrahydrofuran-3-yl] 4-methylbenzenesulfonate

    25. P-toluenesulfonic Acid (r)-tetrahydrofuran-3-yl Ester

    26. (r)-toluene-4-sulfonic Acid Tetrahydro-furan-3-yl Ester

    27. Toluene-4-sulfonic Acid (r)-(tetrahydro-furan-3-yl) Ester

    28. Toluene-4-sulfonic Acid (r)-(tetrahydro-furan-3-yl)ester

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 242.29 g/mol
    Molecular Formula C11H14O4S
    XLogP31.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass242.06128010 g/mol
    Monoisotopic Mass242.06128010 g/mol
    Topological Polar Surface Area61 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity311
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1