pentafluorophenyl trifluoromethanesulfonate

• ChemBase ID: 99588
• Molecular Formular: C7F8O3S
• Molecular Mass: 316.1253256
• Monoisotopic Mass: 315.94404062
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)S(=O)(=O)C(F)(F)F
• Canonical SMILES: Fc1c(OS(=O)(=O)C(F)(F)F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C7F8O3S/c8-1-2(9)4(11)6(5(12)3(1)10)18-19(16,17)7(13,14)15
• InChIKey: OTTBRWDUQHDNBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl trifluoromethanesulfonate
• IUPAC Traditional name: pentafluorophenyl trifluoromethanesulfonate
• Synonyms: Pentafluorophenyl trifluoromethanesulphonate; Perfluorophenyl triflate; Perfluorophenyl trifluoromethanesulphonate

Database IDs

• CAS Number: 60129-85-3
• PubChem SID: 162085851
• PubChem CID: 10041425

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.897466
• LogD (pH = 7.4): 3.897466
• Log P: 3.897466
• Molar Refractivity: 42.3238 cm^3
• Polarizability: 16.714579 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Corrosive/Moisture Sensitive/Store under Argon