propan-2-yl benzenesulfonate

• ChemBase ID: 171863
• Molecular Formular: C9H12O3S
• Molecular Mass: 200.25478
• Monoisotopic Mass: 200.05071524
• SMILES: c1cccc(c1)S(=O)(=O)OC(C)C
• Canonical SMILES: CC(OS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C9H12O3S/c1-8(2)12-13(10,11)9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: YQZZXXKFKTWDPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl benzenesulfonate
• IUPAC Traditional name: isopropyl benzenesulfonate
• Synonyms: Benzenesulfonic Acid Isopropyl Ester; Benzenesulfonic Acid 1-Methylethyl Ester; Isopropyl Besylate; Isopropyl Benzenesulfonate

Database IDs

• CAS Number: 6214-18-2
• PubChem SID: 164227773
• PubChem CID: 12441430

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3054962
• LogD (pH = 7.4): 2.3054962
• Log P: 2.3054962
• Molar Refractivity: 50.3302 cm^3
• Polarizability: 20.68861 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Colourless Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - I824350

A sulfonate ester as potential genotoxic impurity in drug substances. It may exert genotoxic effects in bacterial and mammalian cell systems.

REFERENCES

• Eder, E., et al.: Xenobiotica, 12, 831 (1982)
• Li, W., et al.: J. Chromatogr., 1046, 297 (1982)
• Glowienke, S., et al.: Mutat. Res., 581, 23 (1982)
• Colon, I., et al.: J. Pharm. Biomed. Anal., 39, 477 (1982)