3-chloro-4-(difluoromethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 256632
• Molecular Formular: C7H4Cl2F2O3S
• Molecular Mass: 277.0726664
• Monoisotopic Mass: 275.92262679
• SMILES: S(=O)(=O)(c1cc(c(OC(F)F)cc1)Cl)Cl
• Canonical SMILES: FC(Oc1ccc(cc1Cl)S(=O)(=O)Cl)F
• InChI: InChI=1S/C7H4Cl2F2O3S/c8-5-3-4(15(9,12)13)1-2-6(5)14-7(10)11/h1-3,7H
• InChIKey: HZYSUBKQMDFEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(difluoromethoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-chloro-4-(difluoromethoxy)benzenesulfonyl chloride
• Synonyms: 3-chloro-4-(difluoromethoxy)benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09804955
• PubChem SID: 164312542
• PubChem CID: 20119141

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2926805
• LogD (pH = 7.4): 3.2926805
• Log P: 3.2926805
• Molar Refractivity: 51.5291 cm^3
• Polarizability: 20.728918 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%