sodium pentafluorobenzoate

• ChemBase ID: 97447
• Molecular Formular: C7F5NaO2
• Molecular Mass: 234.055486
• Monoisotopic Mass: 233.97161462
• SMILES: O=C(c1c(c(c(c(c1F)F)F)F)F)[O-].[Na+]
• Canonical SMILES: Fc1c(F)c(C(=O)[O-])c(c(c1F)F)F.[Na+]
• InChI: InChI=1S/C7HF5O2.Na/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;/h(H,13,14);/q;+1/p-1
• InChIKey: TYLVUOJLQDVPMQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium pentafluorobenzoate
• IUPAC Traditional name: sodium pentafluorobenzoate
• Synonyms: Sodium 2,3,4,5,6-pentafluorobenzoate

Database IDs

• CAS Number: 4830-57-3
• PubChem SID: 162084054
• PubChem CID: 23675284

CALCULATED PROPERTIES

• Acid pKa: 2.053602
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8407367
• LogD (pH = 7.4): -1.1785612
• Log P: 2.3443384
• Molar Refractivity: 45.2333 cm^3
• Polarizability: 12.0953865 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true