sodium undecafluorohexanoate

• ChemBase ID: 99574
• Molecular Formular: C6F11NaO2
• Molecular Mass: 336.0352052
• Monoisotopic Mass: 335.96203394
• SMILES: O=C(C(C(F)(F)C(C(F)(F)C(F)(F)F)(F)F)(F)F)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F.[Na+]
• InChI: InChI=1S/C6HF11O2.Na/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17;/h(H,18,19);/q;+1/p-1
• InChIKey: UIMRWXUIVFZGSD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium undecafluorohexanoate
• IUPAC Traditional name: sodium undecafluorohexanoate
• Synonyms: Sodium perfluorohexanoate 98% min

Database IDs

• MDL Number: MFCD07784242
• PubChem SID: 162085837
• PubChem CID: 23678863

CALCULATED PROPERTIES

• Acid pKa: -0.77681065
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.18286228
• LogD (pH = 7.4): 0.18209596
• Log P: 3.7115538
• Molar Refractivity: 43.163 cm^3
• Polarizability: 12.762436 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant