1-chloro-2,2,2-trifluoroethane-1-sulfonyl chloride

• ChemBase ID: 244024
• Molecular Formular: C2HCl2F3O2S
• Molecular Mass: 216.9943496
• Monoisotopic Mass: 215.90264029
• SMILES: S(=O)(=O)(C(C(F)(F)F)Cl)Cl
• Canonical SMILES: ClC(S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C2HCl2F3O2S/c3-1(2(5,6)7)10(4,8)9/h1H
• InChIKey: QRXRQJIUTKPHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,2,2-trifluoroethane-1-sulfonyl chloride
• IUPAC Traditional name: 1-chloro-2,2,2-trifluoroethanesulfonyl chloride
• Synonyms: 1-chloro-2,2,2-trifluoroethanesulfonyl chloride

Database IDs

• MDL Number: MFCD06660741
• PubChem SID: 164299934
• PubChem CID: 4961747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9781604
• LogD (pH = 7.4): 1.9781604
• Log P: 1.9781604
• Molar Refractivity: 30.099 cm^3
• Polarizability: 12.62299 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.908

Product Information

• Purity: 95%