4-amino-2-bromo-5-nitrobenzene-1-sulfonamide

• ChemBase ID: 285496
• Molecular Formular: C6H6BrN3O4S
• Molecular Mass: 296.09854
• Monoisotopic Mass: 294.92623869
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1Br)N)N
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1N)Br)S(=O)(=O)N
• InChI: InChI=1S/C6H6BrN3O4S/c7-3-1-4(8)5(10(11)12)2-6(3)15(9,13)14/h1-2H,8H2,(H2,9,13,14)
• InChIKey: XDUZLYUBCCHEQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-bromo-5-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-2-bromo-5-nitrobenzenesulfonamide
• Synonyms: 4-amino-2-bromo-5-nitrobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD21602527
• PubChem SID: 180671027
• PubChem CID: 73994687

CALCULATED PROPERTIES

• Acid pKa: 9.42418
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1090417
• LogD (pH = 7.4): 1.1054672
• Log P: 1.1090875
• Molar Refractivity: 57.8638 cm^3
• Polarizability: 21.905098 Å^3
• Polar Surface Area: 132.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 0.665

Product Information

• Purity: 95%