magnesium(2+) ion bis(nonafluorobutane-1-sulfonate)

• ChemBase ID: 12002
• Molecular Formular: C8F18MgO6S2
• Molecular Mass: 622.4882576
• Monoisotopic Mass: 621.86992938
• SMILES: C(C(C(C(F)(F)F)(F)F)(F)F)(S(=O)(=O)[O-])(F)F.[Mg+2].C(C(C(C(F)(F)F)(F)F)(F)F)(S(=O)(=O)[O-])(F)F
• Canonical SMILES: FC(C(C(S(=O)(=O)[O-])(F)F)(F)F)(C(F)(F)F)F.FC(C(C(S(=O)(=O)[O-])(F)F)(F)F)(C(F)(F)F)F.[Mg+2]
• InChI: InChI=1S/2C4HF9O3S.Mg/c2*5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16;/h2*(H,14,15,16);/q;;+2/p-2
• InChIKey: ZDCPALMKVBNIOJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion bis(nonafluorobutane-1-sulfonate)
• IUPAC Traditional name: magnesium(2+) ion bis(nonafluorobutane-1-sulfonate); magnesium(2+) bis(nonafluorobutane-1-sulfonate)
• Synonyms: Magnesium nonafluorobutanesulfonate; Magnesium nonafluorobutanesulphonate

Database IDs

• CAS Number: 507453-86-3
• MDL Number: MFCD03095412
• PubChem SID: 160975309
• PubChem CID: 2778351

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: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false