azanyliumylidene heptadecafluorononanoate

• ChemBase ID: 97770
• Molecular Formular: C9F17NO2
• Molecular Mass: 477.0746544
• Monoisotopic Mass: 476.96575799
• SMILES: O=C(C(C(C(F)(F)C(F)(C(C(F)(F)C(F)(F)C(F)(F)F)(F)F)F)(F)F)(F)F)[O-].[N+]
• Canonical SMILES: [O-]C(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[N+]
• InChI: InChI=1S/C9HF17O2.N/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26;/h(H,27,28);/q;+1/p-1
• InChIKey: KLRUQKLVIQBUFP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: azanyliumylidene heptadecafluorononanoate
• IUPAC Traditional name: azanyliumylidene heptadecafluorononanoate
• Synonyms: Ammonium heptadecafluorononanoate; Ammonium perfluorononanoate

Database IDs

• CAS Number: 4149-60-4
• PubChem SID: 162084322
• PubChem CID: 71299621

CALCULATED PROPERTIES

• Acid pKa: -6.5058527
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2840142
• LogD (pH = 7.4): 2.2840142
• Log P: 5.813482
• Molar Refractivity: 57.167 cm^3
• Polarizability: 18.513882 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Harmful