pentafluoroethane-1-sulfonyl chloride

• ChemBase ID: 98128
• Molecular Formular: C2ClF5O2S
• Molecular Mass: 218.530216
• Monoisotopic Mass: 217.92276902
• SMILES: S(=O)(=O)(Cl)C(C(F)(F)F)(F)F
• Canonical SMILES: FC(S(=O)(=O)Cl)(C(F)(F)F)F
• InChI: InChI=1S/C2ClF5O2S/c3-11(9,10)2(7,8)1(4,5)6
• InChIKey: VQHMMOSXFHZLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluoroethane-1-sulfonyl chloride
• IUPAC Traditional name: pentafluoroethanesulfonyl chloride
• Synonyms: Pentafluoroethylsulphonyl chloride; Perfluoroethylsulphonyl chloride

Database IDs

• CAS Number: 64773-40-6
• PubChem SID: 162084589
• PubChem CID: 324968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9913679
• LogD (pH = 7.4): 1.9913679
• Log P: 1.9913679
• Molar Refractivity: 26.5426 cm^3
• Polarizability: 10.832361 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56-57°C
• Flash Point: none°C
• Refractive Index: 1.3288

Safety Information

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