2,2,2-trifluoroethyl benzenesulfonate

• ChemBase ID: 248545
• Molecular Formular: C8H7F3O3S
• Molecular Mass: 240.1995896
• Monoisotopic Mass: 240.00679974
• SMILES: S(=O)(=O)(OCC(F)(F)F)c1ccccc1
• Canonical SMILES: FC(COS(=O)(=O)c1ccccc1)(F)F
• InChI: InChI=1S/C8H7F3O3S/c9-8(10,11)6-14-15(12,13)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: ABRHGSTXPVUNBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl benzenesulfonate
• IUPAC Traditional name: 2,2,2-trifluoroethyl benzenesulfonate
• Synonyms: 2,2,2-trifluoroethyl benzenesulfonate

Database IDs

• PubChem SID: 164304455
• PubChem CID: 296341

CALCULATED PROPERTIES

• Molar Refractivity: 46.6129 cm^3
• Polarizability: 18.419477 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4872096
• LogD (pH = 7.4): 2.4872096
• Log P: 2.4872096

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.614

Product Information

• Purity: 95%