1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethane-1-sulfonyl fluoride

• ChemBase ID: 94880
• Molecular Formular: C4HF9O3S
• Molecular Mass: 300.0995688
• Monoisotopic Mass: 299.95026887
• SMILES: S(=O)(=O)(C(C(OC(C(F)F)(F)F)(F)F)(F)F)F
• Canonical SMILES: FC(C(OC(C(S(=O)(=O)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C4HF9O3S/c5-1(6)2(7,8)16-3(9,10)4(11,12)17(13,14)15/h1H
• InChIKey: XLXYXEHVIIRCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethane-1-sulfonyl fluoride
• IUPAC Traditional name: 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulfonyl fluoride
• Synonyms: 1,1,2,2-Tetrafluoro-2-(1,1,2,2-tetrafluoroethoxy)ethanesulphonyl fluoride

Database IDs

• CAS Number: 104729-49-9
• MDL Number: MFCD07778617
• PubChem SID: 162081534
• PubChem CID: 10881108

CALCULATED PROPERTIES

• Acid pKa: 18.815912
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.86432
• LogD (pH = 7.4): 2.86432
• Log P: 2.86432
• Molar Refractivity: 33.1916 cm^3
• Polarizability: 13.468615 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic