2-(trifluoromethoxy)ethane-1-sulfonyl chloride

• ChemBase ID: 281397
• Molecular Formular: C3H4ClF3O3S
• Molecular Mass: 212.5752696
• Monoisotopic Mass: 211.95217733
• SMILES: S(=O)(=O)(CCOC(F)(F)F)Cl
• Canonical SMILES: FC(OCCS(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C3H4ClF3O3S/c4-11(8,9)2-1-10-3(5,6)7/h1-2H2
• InChIKey: QAMHFLCOBQQOIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858188
• PubChem SID: 180666928
• PubChem CID: 43811026

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4990193
• LogD (pH = 7.4): 1.4990193
• Log P: 1.4990193
• Molar Refractivity: 27.8776 cm^3
• Polarizability: 13.170654 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.058

Product Information

• Purity: 95%