2-(2,2,2-trifluoroethoxy)ethane-1-sulfonyl chloride

• ChemBase ID: 273126
• Molecular Formular: C4H6ClF3O3S
• Molecular Mass: 226.6018496
• Monoisotopic Mass: 225.96782739
• SMILES: S(=O)(=O)(CCOCC(F)(F)F)Cl
• Canonical SMILES: FC(COCCS(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C4H6ClF3O3S/c5-12(9,10)2-1-11-3-4(6,7)8/h1-3H2
• InChIKey: BLEGLFNPVBSABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethoxy)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(2,2,2-trifluoroethoxy)ethanesulfonyl chloride
• Synonyms: 2-(2,2,2-trifluoroethoxy)ethane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD14678417
• PubChem SID: 164329036
• PubChem CID: 54592756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.86533266
• LogD (pH = 7.4): 0.86533266
• Log P: 0.86533266
• Molar Refractivity: 36.7206 cm^3
• Polarizability: 14.890222 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.374

Product Information

• Purity: 95%