2-amino-4-bromobenzene-1-sulfonamide

• ChemBase ID: 273679
• Molecular Formular: C6H7BrN2O2S
• Molecular Mass: 251.10098
• Monoisotopic Mass: 249.94116047
• SMILES: S(=O)(=O)(c1c(cc(cc1)Br)N)N
• Canonical SMILES: Brc1ccc(c(c1)N)S(=O)(=O)N
• InChI: InChI=1S/C6H7BrN2O2S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H,8H2,(H2,9,10,11)
• InChIKey: TUHHVUXXOPCMLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-bromobenzene-1-sulfonamide
• IUPAC Traditional name: 2-amino-4-bromobenzenesulfonamide
• Synonyms: 2-amino-4-bromobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11621523
• PubChem SID: 164329589
• PubChem CID: 12452495

CALCULATED PROPERTIES

• Acid pKa: 9.999272
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.51908445
• LogD (pH = 7.4): 0.51813644
• Log P: 0.5191032
• Molar Refractivity: 50.5391 cm^3
• Polarizability: 19.76383 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.203

Product Information

• Purity: 95%