2,2,2-trifluoro-1-phenylethyl trifluoromethanesulfonate

• ChemBase ID: 273240
• Molecular Formular: C9H6F6O3S
• Molecular Mass: 308.1975592
• Monoisotopic Mass: 307.99418437
• SMILES: S(=O)(=O)(C(F)(F)F)OC(C(F)(F)F)c1ccccc1
• Canonical SMILES: FC(C(c1ccccc1)OS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C9H6F6O3S/c10-8(11,12)7(6-4-2-1-3-5-6)18-19(16,17)9(13,14)15/h1-5,7H
• InChIKey: GQHFCGULTKNUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-phenylethyl trifluoromethanesulfonate
• IUPAC Traditional name: 2,2,2-trifluoro-1-phenylethyl trifluoromethanesulfonate
• Synonyms: 2,2,2-trifluoro-1-phenylethyl trifluoromethanesulfonate

Database IDs

• MDL Number: MFCD18838678
• PubChem SID: 164329150
• PubChem CID: 11666699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.265334
• LogD (pH = 7.4): 4.265334
• Log P: 4.265334
• Molar Refractivity: 51.1971 cm^3
• Polarizability: 20.156012 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.172

Product Information

• Purity: 95%