1,2,2,2-tetrafluoroethane-1-sulfonyl fluoride

• ChemBase ID: 99176
• Molecular Formular: C2HF5O2S
• Molecular Mass: 184.085156
• Monoisotopic Mass: 183.96174137
• SMILES: S(=O)(=O)(C(C(F)(F)F)F)F
• Canonical SMILES: FC(S(=O)(=O)F)C(F)(F)F
• InChI: InChI=1S/C2HF5O2S/c3-1(2(4,5)6)10(7,8)9/h1H
• InChIKey: KQAPHIQIAHGITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,2,2-tetrafluoroethane-1-sulfonyl fluoride
• IUPAC Traditional name: 1,2,2,2-tetrafluoroethanesulfonyl fluoride
• Synonyms: 1H-(Fluorosulphonyl)perfluoroethane; 1,2,2,2-Tetrafluoroethanesulphonyl fluoride

Database IDs

• CAS Number: 2127-74-4
• PubChem SID: 162085467
• PubChem CID: 160613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.227071
• LogD (pH = 7.4): 1.227071
• Log P: 1.227071
• Molar Refractivity: 20.7209 cm^3
• Polarizability: 8.827848 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-63°C
• Density: 1.6496
• Refractive Index: 1.3000

Safety Information

• Storage Warning: Toxic/Harmful