2-(difluoromethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 267205
• Molecular Formular: C7H5ClF2O3S
• Molecular Mass: 242.6276064
• Monoisotopic Mass: 241.96159914
• SMILES: S(=O)(=O)(c1c(OC(F)F)cccc1)Cl
• Canonical SMILES: FC(Oc1ccccc1S(=O)(=O)Cl)F
• InChI: InChI=1S/C7H5ClF2O3S/c8-14(11,12)6-4-2-1-3-5(6)13-7(9)10/h1-4,7H
• InChIKey: CSAHXQVUVOUPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-(difluoromethoxy)benzenesulfonyl chloride
• Synonyms: 2-(difluoromethoxy)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD08706422
• PubChem SID: 164323115
• PubChem CID: 13729451

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6886358
• LogD (pH = 7.4): 2.6886358
• Log P: 2.6886358
• Molar Refractivity: 46.7243 cm^3
• Polarizability: 18.707565 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 0.535

Product Information

• Purity: 95%