potassium 1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethane-1-sulfonate

• ChemBase ID: 12121
• Molecular Formular: C4F9KO4S
• Molecular Mass: 354.1893288
• Monoisotopic Mass: 353.90106514
• SMILES: [K+].[O-]S(=O)(=O)C(C(OC(C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(F)(F)F)(OC(C(S(=O)(=O)[O-])(F)F)(F)F)F.[K+]
• InChI: InChI=1S/C4HF9O4S.K/c5-1(6,7)2(8,9)17-3(10,11)4(12,13)18(14,15)16;/h(H,14,15,16);/q;+1/p-1
• InChIKey: LRLOPVLXVNLHIC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethane-1-sulfonate
• IUPAC Traditional name: potassium 1,1,2,2-tetrafluoro-2-(pentafluoroethoxy)ethanesulfonate
• Synonyms: Potassium perfluoro(2-ethoxyethane)sulfonate

Database IDs

• CAS Number: 117205-07-9
• MDL Number: MFCD00155953
• PubChem SID: 160975428
• PubChem CID: 2782415

CALCULATED PROPERTIES

• Acid pKa: -3.3220124
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.49887484
• LogD (pH = 7.4): 0.4988747
• Log P: 0.5441794
• Molar Refractivity: 34.0229 cm^3
• Polarizability: 14.001282 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false