4-bromo-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 239171
• Molecular Formular: C6H5BrN2O4S
• Molecular Mass: 281.0839
• Monoisotopic Mass: 279.91533965
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Br)N
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Br)S(=O)(=O)N
• InChI: InChI=1S/C6H5BrN2O4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H,(H2,8,12,13)
• InChIKey: LRJQWKFWBDRBME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-3-nitrobenzenesulfonamide
• Synonyms: 4-bromo-3-nitrobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD17392799
• PubChem SID: 164295081
• PubChem CID: 71756345

CALCULATED PROPERTIES

• Acid pKa: 9.139769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2879252
• LogD (pH = 7.4): 1.2810782
• Log P: 1.2880135
• Molar Refractivity: 53.1634 cm^3
• Polarizability: 20.72461 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.325

Product Information

• Purity: 95%