propyl benzenesulfonate

• ChemBase ID: 177033
• Molecular Formular: C9H12O3S
• Molecular Mass: 200.25478
• Monoisotopic Mass: 200.05071524
• SMILES: c1cccc(c1)S(=O)(=O)OCCC
• Canonical SMILES: CCCOS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H12O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: OCNPXKLQSGAGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl benzenesulfonate
• IUPAC Traditional name: propyl benzenesulfonate
• Synonyms: Benzenesulfonic Acid Propyl Ester; NSC 3216; Propyl Benzenesulfonate

Database IDs

• CAS Number: 80-42-2
• PubChem SID: 164232943
• PubChem CID: 220447

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4114437
• LogD (pH = 7.4): 2.4114437
• Log P: 2.4114437
• Molar Refractivity: 50.4354 cm^3
• Polarizability: 20.688637 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P835050

Butyl Benzenesulfonate is an aryl-sulfonate genotoxic impurity found in trace levels in drug substances.

REFERENCES

• An, J. et al.: J. Pharmac. Biomed. Anal., 48, 1006 (2008)