4-bromo-N-(2,4,5-trichlorophenyl)benzene-1-sulfonamide

• ChemBase ID: 299347
• Molecular Formular: C12H7BrCl3NO2S
• Molecular Mass: 415.51748
• Monoisotopic Mass: 412.84464451
• SMILES: c1cc(ccc1S(=O)(=O)Nc1cc(c(cc1Cl)Cl)Cl)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)Nc1cc(Cl)c(cc1Cl)Cl
• InChI: InChI=1S/C12H7BrCl3NO2S/c13-7-1-3-8(4-2-7)20(18,19)17-12-6-10(15)9(14)5-11(12)16/h1-6,17H
• InChIKey: IEGWJVPTSHMAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(2,4,5-trichlorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-(2,4,5-trichlorophenyl)benzenesulfonamide
• Synonyms: 4-Bromo-N-(2,4,5-trichlorophenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD01215038
• PubChem SID: 180684878
• PubChem CID: 1219537

CALCULATED PROPERTIES

• Acid pKa: 8.791302
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.041601
• LogD (pH = 7.4): 5.026514
• Log P: 5.0417976
• Molar Refractivity: 84.9274 cm^3
• Polarizability: 33.905735 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%