benzyl benzenesulfonate

• ChemBase ID: 161412
• Molecular Formular: C13H12O3S
• Molecular Mass: 248.29758
• Monoisotopic Mass: 248.05071524
• SMILES: c1cccc(c1)S(=O)(=O)OCc1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C13H12O3S/c14-17(15,13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
• InChIKey: JOKYYJPVAFRMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl benzenesulfonate
• IUPAC Traditional name: benzyl benzenesulfonate
• Synonyms: Benzenesulfonic Acid Phenylmethyl Ester; Benzenesulfonic Acid Benzyl Ester; Benzyl Alcohol Benzenesulfonate; Benzyl Benzenesulfonate

Database IDs

• CAS Number: 38632-84-7
• PubChem SID: 162255547
• PubChem CID: 12324356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2565863
• LogD (pH = 7.4): 3.2565863
• Log P: 3.2565863
• Molar Refractivity: 65.7754 cm^3
• Polarizability: 26.579168 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B230900

Benzyl Benzenesulfonate is a benzyl arylsulfonate with potential use as a cationic polymerization initiator. Benzyl Benzenesulfonate is also a useful reagent in the preparation of Donepezil (D531750).

REFERENCES

• Cheong, D.-Y. et al.: J. Kor. Chem. Soc., 38, 915 (1994)