sodium 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate

• ChemBase ID: 93326
• Molecular Formular: C7HF12NaO2
• Molecular Mass: 368.0522484
• Monoisotopic Mass: 367.96826219
• SMILES: [Na+].FC(F)(C(=O)[O-])C(C(F)(C(F)(F)C(C(F)F)(F)F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(=O)[O-])(F)F)(F)F)(F)F)(F)F)(F)F)F.[Na+]
• InChI: InChI=1S/C7H2F12O2.Na/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21;/h1H,(H,20,21);/q;+1/p-1
• InChIKey: SZWOFFNEMGRGMA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
• IUPAC Traditional name: sodium 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
• Synonyms: Sodium 7H-perfluoroheptanoate

Database IDs

• CAS Number: 2264-25-7
• MDL Number: MFCD00155772
• PubChem SID: 162080011
• PubChem CID: 23669130

CALCULATED PROPERTIES

• Acid pKa: -1.3553421
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.39417335
• LogD (pH = 7.4): 0.39397097
• Log P: 3.923436
• Molar Refractivity: 46.9413 cm^3
• Polarizability: 14.495909 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250(dec.)°C

Safety Information

• Storage Warning: Irritant