1,1,1-trifluoropropane-2-sulfonyl chloride

• ChemBase ID: 285485
• Molecular Formular: C3H4ClF3O2S
• Molecular Mass: 196.5758696
• Monoisotopic Mass: 195.95726271
• SMILES: S(=O)(=O)(C(C(F)(F)F)C)Cl
• Canonical SMILES: CC(S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C3H4ClF3O2S/c1-2(3(5,6)7)10(4,8)9/h2H,1H3
• InChIKey: NUUBIXUITNNERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoropropane-2-sulfonyl chloride
• IUPAC Traditional name: 1,1,1-trifluoropropane-2-sulfonyl chloride
• Synonyms: 1,1,1-trifluoropropane-2-sulfonyl chloride

Database IDs

• PubChem SID: 180671016
• PubChem CID: 73994686

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4810724
• LogD (pH = 7.4): 1.4810724
• Log P: 1.4810724
• Molar Refractivity: 30.2197 cm^3
• Polarizability: 12.34128 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.731

Product Information

• Purity: 95%