4-(2,2,2-trifluoroethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 265754
• Molecular Formular: C8H6ClF3O3S
• Molecular Mass: 274.6446496
• Monoisotopic Mass: 273.96782739
• SMILES: S(=O)(=O)(c1ccc(OCC(F)(F)F)cc1)Cl
• Canonical SMILES: FC(COc1ccc(cc1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C8H6ClF3O3S/c9-16(13,14)7-3-1-6(2-4-7)15-5-8(10,11)12/h1-4H,5H2
• InChIKey: CIUDMBYRPHOVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,2-trifluoroethoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
• Synonyms: 4-(2,2,2-trifluoroethoxy)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09804391
• PubChem SID: 164321664
• PubChem CID: 18070736

CALCULATED PROPERTIES

• Acid pKa: 19.858774
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7169738
• LogD (pH = 7.4): 2.7169738
• Log P: 2.7169738
• Molar Refractivity: 52.1655 cm^3
• Polarizability: 20.42531 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 0.882

Product Information

• Purity: 95%