sodium trifluoromethanesulfinate

• ChemBase ID: 12129
• Molecular Formular: CF3NaO2S
• Molecular Mass: 156.0594796
• Monoisotopic Mass: 155.94687918
• SMILES: [Na+].C(S(=O)[O-])(F)(F)F
• Canonical SMILES: FC(S(=O)[O-])(F)F.[Na+]
• InChI: InChI=1S/CHF3O2S.Na/c2-1(3,4)7(5)6;/h(H,5,6);/q;+1/p-1
• InChIKey: KAVUKAXLXGRUCD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium trifluoromethanesulfinate
• IUPAC Traditional name: sodium trifluoromethanesulfinate
• Synonyms: Sodium trifluoromethanesulfinate; Trifluoromethanesulphinic acid, sodium salt; Sodium trifluoromethanesulphinate

Database IDs

• CAS Number: 2926-29-6
• MDL Number: MFCD03092989
• PubChem SID: 160975436
• PubChem CID: 23690734
• Chemspider ID: 2059266
• Wikipedia Title: Sodium_trifluoromethanesulfinate

CALCULATED PROPERTIES

• Acid pKa: 2.0
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.84673125
• LogD (pH = 7.4): -0.87078446
• Log P: 1.3927
• Molar Refractivity: 14.4173 cm^3
• Polarizability: 6.7215476 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 171°C; 350°C
• Hydrophobicity(logP): -1.203

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 97%