5-bromo-2,4-difluorobenzene-1-sulfonamide

• ChemBase ID: 6547
• Molecular Formular: C6H4BrF2NO2S
• Molecular Mass: 272.0672664
• Monoisotopic Mass: 270.91141781
• SMILES: c1(c(cc(c(c1)F)S(=O)(=O)N)Br)F
• Canonical SMILES: Fc1cc(F)c(cc1S(=O)(=O)N)Br
• InChI: InChI=1S/C6H4BrF2NO2S/c7-3-1-6(13(10,11)12)5(9)2-4(3)8/h1-2H,(H2,10,11,12)
• InChIKey: VUBHGNHDBFATNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-difluorobenzene-1-sulfonamide
• IUPAC Traditional name: 5-bromo-2,4-difluorobenzenesulfonamide
• Synonyms: 5-Bromo-2,4-difluorobenzenesulfonamide; 5-Bromo-2,4-difluorobenzenesulphonamide 97%

Database IDs

• CAS Number: 287172-65-0
• MDL Number: MFCD01940425
• PubChem SID: 160969854
• PubChem CID: 2773295

CALCULATED PROPERTIES

• Acid pKa: 7.683878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6309227
• LogD (pH = 7.4): 1.4765748
• Log P: 1.6334331
• Molar Refractivity: 46.2715 cm^3
• Polarizability: 18.415281 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false