butyl benzenesulfonate

• ChemBase ID: 163260
• Molecular Formular: C10H14O3S
• Molecular Mass: 214.28136
• Monoisotopic Mass: 214.06636531
• SMILES: c1cccc(c1)S(=O)(=O)OCCCC
• Canonical SMILES: CCCCOS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C10H14O3S/c1-2-3-9-13-14(11,12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
• InChIKey: NIKBCKTWWPVAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl benzenesulfonate
• IUPAC Traditional name: butyl benzenesulfonate
• Synonyms: Benzenesulfonic Acid Butyl Ester; NSC 3215; Butyl Benzenesulfonate

Database IDs

• CAS Number: 80-44-4
• PubChem SID: 162257395
• PubChem CID: 6642

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8560123
• LogD (pH = 7.4): 2.8560123
• Log P: 2.8560123
• Molar Refractivity: 55.0364 cm^3
• Polarizability: 22.52453 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B690670

Butyl Benzenesulfonate is an aryl-sulfonic acid ester found in drug substances. Butyl Benzenesulfonate is also used as a plasticizer in concrete preparation.

REFERENCES

• Taylor, G.E. et al.: J. Chrom. A, 1119, 231 (2006)
• Gentsler, I.V. et al.: Izvest. VOZOV Stroit. Arkhit., 1, 67 (2006)