4,4,4-trifluorobutane-1-sulfonyl chloride

• ChemBase ID: 245532
• Molecular Formular: C4H6ClF3O2S
• Molecular Mass: 210.6024496
• Monoisotopic Mass: 209.97291277
• SMILES: S(=O)(=O)(Cl)CCCC(F)(F)F
• Canonical SMILES: FC(CCCS(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C4H6ClF3O2S/c5-11(9,10)3-1-2-4(6,7)8/h1-3H2
• InChIKey: FCBIRUMSQYSMOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobutane-1-sulfonyl chloride
• IUPAC Traditional name: 4,4,4-trifluorobutane-1-sulfonyl chloride
• Synonyms: 4,4,4-trifluorobutane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD06657959
• PubChem SID: 164301442
• PubChem CID: 2761176

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4712725
• LogD (pH = 7.4): 1.4712725
• Log P: 1.4712725
• Molar Refractivity: 34.8839 cm^3
• Polarizability: 14.070446 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.232

Product Information

• Purity: 95%