1-chloro-4-difluoromethanesulfonylbenzene

• ChemBase ID: 281715
• Molecular Formular: C7H5ClF2O2S
• Molecular Mass: 226.6282064
• Monoisotopic Mass: 225.96668452
• SMILES: S(=O)(=O)(C(F)F)c1ccc(cc1)Cl
• Canonical SMILES: FC(S(=O)(=O)c1ccc(cc1)Cl)F
• InChI: InChI=1S/C7H5ClF2O2S/c8-5-1-3-6(4-2-5)13(11,12)7(9)10/h1-4,7H
• InChIKey: UWBPIDCZHSOMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-difluoromethanesulfonylbenzene
• IUPAC Traditional name: 1-chloro-4-difluoromethanesulfonylbenzene
• Synonyms: 1-chloro-4-(difluoromethane)sulfonylbenzene

Database IDs

• MDL Number: MFCD00018660
• PubChem SID: 180667246
• PubChem CID: 296300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0161602
• LogD (pH = 7.4): 3.0161602
• Log P: 3.0161602
• Molar Refractivity: 44.6476 cm^3
• Polarizability: 17.92214 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.286

Product Information

• Purity: 95%