Cas no 27297-80-9 (Benzenesulfonic acid, 4-bromo-, phenylmethyl ester)

Benzenesulfonic acid, 4-bromo-, phenylmethyl ester structure
27297-80-9 structure
Product Name:Benzenesulfonic acid, 4-bromo-, phenylmethyl ester
CAS No:27297-80-9
MF:C13H11BrO3S
MW:327.193641901016
CID:1431774
PubChem ID:53814087
Update Time:2025-04-20

Benzenesulfonic acid, 4-bromo-, phenylmethyl ester Chemical and Physical Properties

Names and Identifiers

    • Benzenesulfonic acid, 4-bromo-, phenylmethyl ester
    • 4-bromo-benzenesulfonic acid benzyl ester
    • 27297-80-9
    • benzyl 4-bromobenzenesulfonate
    • Inchi: 1S/C13H11BrO3S/c14-12-6-8-13(9-7-12)18(15,16)17-10-11-4-2-1-3-5-11/h1-9H,10H2
    • InChI Key: FRCMMDZSDWDYGX-UHFFFAOYSA-N
    • SMILES: BrC1C=CC(=CC=1)S(=O)(=O)OCC1C=CC=CC=1

Computed Properties

  • Exact Mass: 325.96123
  • Monoisotopic Mass: 325.96123g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 4
  • Complexity: 336
  • 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: 3.4
  • Topological Polar Surface Area: 51.8?2

Experimental Properties

  • PSA: 43.37
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