4-amino-3-bromobenzene-1-sulfonamide

• ChemBase ID: 254807
• Molecular Formular: C6H7BrN2O2S
• Molecular Mass: 251.10098
• Monoisotopic Mass: 249.94116047
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)Br)N
• Canonical SMILES: Nc1ccc(cc1Br)S(=O)(=O)N
• InChI: InChI=1S/C6H7BrN2O2S/c7-5-3-4(12(9,10)11)1-2-6(5)8/h1-3H,8H2,(H2,9,10,11)
• InChIKey: KQEVQYJWCZRLTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-bromobenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-3-bromobenzenesulfonamide
• Synonyms: 4-amino-3-bromobenzenesulfonamide

Database IDs

• MDL Number: MFCD03546509
• PubChem SID: 164310717
• PubChem CID: 3526523

CALCULATED PROPERTIES

• Acid pKa: 10.322815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.51907235
• LogD (pH = 7.4): 0.5186436
• Log P: 0.5191032
• Molar Refractivity: 50.5391 cm^3
• Polarizability: 19.766106 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.513

Product Information

• Purity: 95%