3-(trifluoromethyl)phenyl trifluoromethanesulfonate

• ChemBase ID: 94699
• Molecular Formular: C8H4F6O3S
• Molecular Mass: 294.1709792
• Monoisotopic Mass: 293.97853431
• SMILES: S(=O)(=O)(C(F)(F)F)Oc1cccc(c1)C(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)OS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C8H4F6O3S/c9-7(10,11)5-2-1-3-6(4-5)17-18(15,16)8(12,13)14/h1-4H
• InChIKey: RTVXJTWXYGSQAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)phenyl trifluoromethanesulfonate
• IUPAC Traditional name: 3-(trifluoromethyl)phenyl trifluoromethanesulfonate
• Synonyms: 3-(Trifluoromethyl)phenyl trifluoromethanesulphonate

Database IDs

• CAS Number: 199188-30-2
• MDL Number: MFCD07784329
• PubChem SID: 162081353
• PubChem CID: 10685169

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.061805
• LogD (pH = 7.4): 4.061805
• Log P: 4.061805
• Molar Refractivity: 47.2155 cm^3
• Polarizability: 18.397364 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant