azanyliumylidene 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

• ChemBase ID: 97768
• Molecular Formular: C6F11NO3
• Molecular Mass: 343.0515352
• Monoisotopic Mass: 342.97025329
• SMILES: O(C(C(F)(F)C(F)(F)F)(F)F)C(C(=O)[O-])(F)C(F)(F)F.[N+]
• Canonical SMILES: [O-]C(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F.[N+]
• InChI: InChI=1S/C6HF11O3.N/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15;/h(H,18,19);/q;+1/p-1
• InChIKey: KGSWOFVSDKFUGD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: azanyliumylidene 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
• IUPAC Traditional name: azanyliumylidene 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
• Synonyms: Ammonium 2-(heptafluoropropoxy)-2,3,3,3-tetrafluoropropanoate; Ammonium perfluoro(2-methyl-3-oxahexanoate)

Database IDs

• PubChem SID: 162104982
• PubChem CID: 71300084

CALCULATED PROPERTIES

• Acid pKa: -0.7727879
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4676141
• LogD (pH = 7.4): 0.4668412
• Log P: 3.996299
• Molar Refractivity: 45.9743 cm^3
• Polarizability: 13.59545 Å^3
• Polar Surface Area: 49.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful