3-bromo-4-sulfamoylbenzoic acid

• ChemBase ID: 256081
• Molecular Formular: C7H6BrNO4S
• Molecular Mass: 280.09584
• Monoisotopic Mass: 278.92009068
• SMILES: S(=O)(=O)(c1c(cc(C(=O)O)cc1)Br)N
• Canonical SMILES: OC(=O)c1ccc(c(c1)Br)S(=O)(=O)N
• InChI: InChI=1S/C7H6BrNO4S/c8-5-3-4(7(10)11)1-2-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13)
• InChIKey: QTSKFCIAMZEPJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-sulfamoylbenzoic acid
• IUPAC Traditional name: 3-bromo-4-sulfamoylbenzoic acid
• Synonyms: 3-bromo-4-sulfamoylbenzoic acid

Database IDs

• MDL Number: MFCD13564713
• PubChem SID: 164311991
• PubChem CID: 28399650

CALCULATED PROPERTIES

• Acid pKa: 3.4163234
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0663784
• LogD (pH = 7.4): -2.39689
• Log P: 1.0056121
• Molar Refractivity: 53.0949 cm^3
• Polarizability: 21.123877 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 0.912

Product Information

• Purity: 95%