lithium(1+) ion nonafluorobutane-1-sulfonate

• ChemBase ID: 94929
• Molecular Formular: C4F9LiO3S
• Molecular Mass: 306.0326288
• Monoisotopic Mass: 305.95844839
• SMILES: S(=O)(=O)(C(F)(F)C(F)(F)C(C(F)(F)F)(F)F)[O-].[Li+]
• Canonical SMILES: FC(C(C(S(=O)(=O)[O-])(F)F)(F)F)(C(F)(F)F)F.[Li+]
• InChI: InChI=1S/C4HF9O3S.Li/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h(H,14,15,16);/q;+1/p-1
• InChIKey: FEDFHMISXKDOJI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion nonafluorobutane-1-sulfonate
• IUPAC Traditional name: LithoTab nonafluorobutane-1-sulfonate
• Synonyms: Lithium nonafluorobutanesulphonate

Database IDs

• CAS Number: 131651-65-5
• MDL Number: MFCD03094160
• PubChem SID: 162081583
• PubChem CID: 23681910

CALCULATED PROPERTIES

• Acid pKa: -3.314291
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2508584
• LogD (pH = 7.4): 0.25085825
• Log P: 2.627257
• Molar Refractivity: 31.1852 cm^3
• Polarizability: 13.165969 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant