4-bromo-3,5-difluorobenzene-1-sulfonyl chloride

• ChemBase ID: 97942
• Molecular Formular: C6H2BrClF2O2S
• Molecular Mass: 291.4976864
• Monoisotopic Mass: 289.86154642
• SMILES: Brc1c(cc(cc1F)S(=O)(=O)Cl)F
• Canonical SMILES: Brc1c(F)cc(cc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C6H2BrClF2O2S/c7-6-4(9)1-3(2-5(6)10)13(8,11)12/h1-2H
• InChIKey: QCESOQYTNNRNNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-difluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-bromo-3,5-difluorobenzenesulfonyl chloride
• Synonyms: 4-Bromo-3,5-difluorobenzenesulfonyl chloride; 4-Bromo-3,5-difluorobenzenesulphonyl chloride

Database IDs

• CAS Number: 518057-63-1
• MDL Number: MFCD03788548
• PubChem SID: 162084420
• PubChem CID: 44717516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9737053
• LogD (pH = 7.4): 2.9737053
• Log P: 2.9737053
• Molar Refractivity: 48.3078 cm^3
• Polarizability: 19.272043 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store under Argon