Cas no 40235-95-8 (1,7-Heptanediol,1,7-bis(4-methylbenzenesulfonate))

1,7-Heptanediol,1,7-bis(4-methylbenzenesulfonate) structure
40235-95-8 structure
Product Name:1,7-Heptanediol,1,7-bis(4-methylbenzenesulfonate)
CAS No:40235-95-8
MF:C21H28O6S2
MW:440.573424339294
CID:334500
PubChem ID:224705
Update Time:2025-04-19

1,7-Heptanediol,1,7-bis(4-methylbenzenesulfonate) Chemical and Physical Properties

Names and Identifiers

    • 1,7-Heptanediol,1,7-bis(4-methylbenzenesulfonate)
    • 7-(4-methylphenyl)sulfonyloxyheptyl 4-methylbenzenesulfonate
    • 1,7-bis(p-toluenesulfonyloxy)heptane
    • 1,7-bis-(toluene-4-sulfonyloxy)-heptane
    • 1,7-ditosyloxyheptane
    • 1,7-heptanediol ditosylate
    • AC1L5DHU
    • AC1Q6YA3
    • AG-K-20864
    • AR-1J1532
    • CTK4I2704
    • heptamethylene di-p-toluenesulfonate
    • heptane-1,7-diyl bis(4-methylbenzenesulfonate)
    • Heptane-1,7-diyl ditoluene-4-sulfonate
    • NSC13420
    • 40235-95-8
    • NSC-13420
    • DTXSID40279617
    • SCHEMBL3545668
    • Inchi： 1S/C21H28O6S2/c1-18-8-12-20(13-9-18)28(22,23)26-16-6-4-3-5-7-17-27-29(24,25)21-14-10-19(2)11-15-21/h8-15H,3-7,16-17H2,1-2H3
    • InChI Key： UKHINTOEWWXNAH-UHFFFAOYSA-N
    • SMILES： S(C1C=CC(C)=CC=1)(=O)(=O)OCCCCCCCOS(C1C=CC(C)=CC=1)(=O)=O

Computed Properties

  • Exact Mass: 440.13284
  • Monoisotopic Mass: 440.133
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 29
  • Rotatable Bond Count: 12
  • Complexity: 588
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 4.9
  • Topological Polar Surface Area: 104?2

Experimental Properties

  • Density: 1.218
  • Boiling Point: 594.5°Cat760mmHg
  • Flash Point: 313.3°C
  • Refractive Index: 1.544
  • PSA: 86.74
  • LogP: 6.52630

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