2,2-difluoro-2-(fluorosulfonyl)acetyl fluoride

• ChemBase ID: 9752
• Molecular Formular: C2F4O3S
• Molecular Mass: 180.0782128
• Monoisotopic Mass: 179.95042774
• SMILES: FS(=O)(=O)C(C(=O)F)(F)F
• Canonical SMILES: FC(=O)C(S(=O)(=O)F)(F)F
• InChI: InChI=1S/C2F4O3S/c3-1(7)2(4,5)10(6,8)9
• InChIKey: YIHXQSQQJBEAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(fluorosulfonyl)acetyl fluoride
• IUPAC Traditional name: 2,2-difluoro-2-(fluorosulfonyl)acetyl fluoride
• Synonyms: 2-(Fluorosulfonyl)difluoroacetyl fluoride

Database IDs

• CAS Number: 677-67-8
• MDL Number: MFCD02093337
• PubChem SID: 160973059
• PubChem CID: 69614

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7767846
• LogD (pH = 7.4): 0.7767846
• Log P: 0.7767846
• Molar Refractivity: 21.9158 cm^3
• Polarizability: 9.019953 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -110°C
• Boiling Point: 30°C
• Density: 1.58

Safety Information

• Storage Warning: TOXIC BY INHALATION, CORROSIVE
• TSCA Listed: true

Product Information

• Purity: 97%