N-(4-bromophenyl)-4-chloro-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 229239
• Molecular Formular: C12H8BrClN2O4S
• Molecular Mass: 391.62492
• Monoisotopic Mass: 389.90766743
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)Nc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C12H8BrClN2O4S/c13-8-1-3-9(4-2-8)15-21(19,20)10-5-6-11(14)12(7-10)16(17)18/h1-7,15H
• InChIKey: XBPNJAQHYINCJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)-4-chloro-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-bromophenyl)-4-chloro-3-nitrobenzenesulfonamide
• Synonyms: N-(4-Bromo-phenyl)-4-chloro-3-nitro-benzenesulfonamide

Database IDs

• MDL Number: MFCD01033535
• PubChem SID: 164285149
• PubChem CID: 5016179

CALCULATED PROPERTIES

• Acid pKa: 7.608261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.770707
• LogD (pH = 7.4): 3.5940537
• Log P: 3.7736926
• Molar Refractivity: 82.6425 cm^3
• Polarizability: 32.041542 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 4.477

Product Information

• Purity: 95%