5-bromo-2-(difluoromethoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 282190
• Molecular Formular: C7H4BrClF2O3S
• Molecular Mass: 321.5236664
• Monoisotopic Mass: 319.87211111
• SMILES: S(=O)(=O)(c1c(OC(F)F)ccc(c1)Br)Cl
• Canonical SMILES: FC(Oc1ccc(cc1S(=O)(=O)Cl)Br)F
• InChI: InChI=1S/C7H4BrClF2O3S/c8-4-1-2-5(14-7(10)11)6(3-4)15(9,12)13/h1-3,7H
• InChIKey: YJRXMKBJJXYKQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(difluoromethoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-bromo-2-(difluoromethoxy)benzenesulfonyl chloride
• Synonyms: 5-bromo-2-(difluoromethoxy)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD17167284
• PubChem SID: 180667721
• PubChem CID: 50989407

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4573884
• LogD (pH = 7.4): 3.4573884
• Log P: 3.4573884
• Molar Refractivity: 54.3471 cm^3
• Polarizability: 21.871239 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.538

Product Information

• Purity: 95%