sodium 2,2,3,3,4,4,5,5-octafluoropentanoate

• ChemBase ID: 98131
• Molecular Formular: C5HF8NaO2
• Molecular Mass: 268.0372356
• Monoisotopic Mass: 267.97464931
• SMILES: [O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F.[Na+]
• Canonical SMILES: FC(C(C(C(C(=O)[O-])(F)F)(F)F)(F)F)F.[Na+]
• InChI: InChI=1S/C5H2F8O2.Na/c6-1(7)3(8,9)5(12,13)4(10,11)2(14)15;/h1H,(H,14,15);/q;+1/p-1
• InChIKey: WCSVPEMHXPQFCC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,2,3,3,4,4,5,5-octafluoropentanoate
• IUPAC Traditional name: sodium 2,2,3,3,4,4,5,5-octafluoropentanoate
• Synonyms: Sodium 2,2,3,3,4,4,5,5-octafluorovalerate; Sodium 5H-octafluoropentanoate

Database IDs

• CAS Number: 22715-46-4
• PubChem SID: 162084592
• PubChem CID: 23669131

CALCULATED PROPERTIES

• Acid pKa: 0.9377825
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.96881354
• LogD (pH = 7.4): -1.0068104
• Log P: 2.5221505
• Molar Refractivity: 37.6053 cm^3
• Polarizability: 10.669083 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239-241°C

Safety Information

• Storage Warning: Irritant