pentafluoroprop-2-en-1-yl fluoranesulfonate

• ChemBase ID: 97060
• Molecular Formular: C3F6O3S
• Molecular Mass: 230.0857192
• Monoisotopic Mass: 229.94723418
• SMILES: O(C(F)(F)C(=C(F)F)F)S(=O)(=O)F
• Canonical SMILES: FC(=C(C(OS(=O)(=O)F)(F)F)F)F
• InChI: InChI=1S/C3F6O3S/c4-1(2(5)6)3(7,8)12-13(9,10)11
• InChIKey: LIZZWVXXYAALGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluoroprop-2-en-1-yl fluoranesulfonate
• IUPAC Traditional name: pentafluoroprop-2-en-1-yl fluoranesulfonate
• Synonyms: Pentafluoroallyl fluorosulphate

Database IDs

• MDL Number: MFCD02093345
• PubChem SID: 162083687
• PubChem CID: 2776028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5481745
• LogD (pH = 7.4): 1.5481745
• Log P: 1.5481745
• Molar Refractivity: 38.175 cm^3
• Polarizability: 11.183928 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63-64°C
• Flash Point: none°C

Safety Information

• Storage Warning: Corrosive

DETAILS

Apollo Scientific Ltd - PC3858

Nucleophilic displacement of fluorosulphate anion with iodide affords perfluoroallyl iodide, Krespan & England, J. Amer. Chem. Soc., 103, 5598, 1981