2-bromo-N-(2,4-difluorophenyl)benzene-1-sulfonamide

• ChemBase ID: 99686
• Molecular Formular: C12H8BrF2NO2S
• Molecular Mass: 348.1632264
• Monoisotopic Mass: 346.94271794
• SMILES: O=S(=O)(c1ccccc1Br)Nc1ccc(cc1F)F
• Canonical SMILES: Fc1ccc(c(c1)F)NS(=O)(=O)c1ccccc1Br
• InChI: InChI=1S/C12H8BrF2NO2S/c13-9-3-1-2-4-12(9)19(17,18)16-11-6-5-8(14)7-10(11)15/h1-7,16H
• InChIKey: CCXFPKFNVYRVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,4-difluorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-(2,4-difluorophenyl)benzenesulfonamide
• Synonyms: N-(2,4-Difluorophenyl) 2-bromobenzenesulphonamide; 2-Bromo-N-(2,4-difluorophenyl)benzenesulphonamide 98%; 2-Bromo-N-(2,4-difluorophenyl)benzenesulfonamide

Database IDs

• CAS Number: 941294-30-0
• MDL Number: MFCD09475878
• PubChem SID: 162085943
• PubChem CID: 3723731

CALCULATED PROPERTIES

• Acid pKa: 8.117258
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.51414
• LogD (pH = 7.4): 3.448276
• Log P: 3.5150676
• Molar Refractivity: 70.9458 cm^3
• Polarizability: 27.631643 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否

Product Information

• Purity: 97%