sodium 1-chloro-2,2,2-trifluoroethane-1-sulfinate

• ChemBase ID: 244016
• Molecular Formular: C2HClF3NaO2S
• Molecular Mass: 204.5311196
• Monoisotopic Mass: 203.92355689
• SMILES: C(C(F)(F)F)(S(=O)[O-])Cl.[Na+]
• Canonical SMILES: ClC(C(F)(F)F)S(=O)[O-].[Na+]
• InChI: InChI=1S/C2H2ClF3O2S.Na/c3-1(9(7)8)2(4,5)6;/h1H,(H,7,8);/q;+1/p-1
• InChIKey: KPVGMYBZJHWJDP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-chloro-2,2,2-trifluoroethane-1-sulfinate
• IUPAC Traditional name: sodium 1-chloro-2,2,2-trifluoroethanesulfinate
• Synonyms: sodium 1-chloro-2,2,2-trifluoroethanesulfinate

Database IDs

• MDL Number: MFCD06796497
• PubChem SID: 164299926
• PubChem CID: 23668361

CALCULATED PROPERTIES

• Acid pKa: 1.9999999
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6820614
• LogD (pH = 7.4): -0.7084671
• Log P: 1.5574
• Molar Refractivity: 23.9627 cm^3
• Polarizability: 10.37261 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%