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

• ChemBase ID: 97503
• Molecular Formular: C7ClF12NaO2
• Molecular Mass: 402.4973084
• Monoisotopic Mass: 401.92928984
• SMILES: FC(C(C(C(C(C(C(=O)[O-])(F)F)(F)F)(F)F)(F)F)(F)F)(F)Cl.[Na+]
• Canonical SMILES: [O-]C(=O)C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F.[Na+]
• InChI: InChI=1S/C7HClF12O2.Na/c8-7(19,20)6(17,18)5(15,16)4(13,14)3(11,12)2(9,10)1(21)22;/h(H,21,22);/q;+1/p-1
• InChIKey: ZWFWMVXZORZWHI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00153751
• PubChem SID: 162084110
• PubChem CID: 2782478

CALCULATED PROPERTIES

• Acid pKa: -2.3063984
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0894384
• LogD (pH = 7.4): 1.0894158
• Log P: 4.618883
• Molar Refractivity: 52.6658 cm^3
• Polarizability: 16.450191 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant