4-bromo-3-sulfamoylbenzoic acid

• ChemBase ID: 257154
• Molecular Formular: C7H6BrNO4S
• Molecular Mass: 280.09584
• Monoisotopic Mass: 278.92009068
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Br)N
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N)Br
• InChI: InChI=1S/C7H6BrNO4S/c8-5-2-1-4(7(10)11)3-6(5)14(9,12)13/h1-3H,(H,10,11)(H2,9,12,13)
• InChIKey: XDNAVLYDHZTCRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-sulfamoylbenzoic acid
• IUPAC Traditional name: 4-bromo-3-sulfamoylbenzoic acid
• Synonyms: 3-(aminosulfonyl)-4-bromobenzoic acid

Database IDs

• CAS Number: 59815-19-9
• MDL Number: MFCD00625736
• PubChem SID: 164313064
• PubChem CID: 554216

CALCULATED PROPERTIES

• Acid pKa: 3.7139919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.77973866
• LogD (pH = 7.4): -2.2997167
• Log P: 1.0056121
• Molar Refractivity: 53.0949 cm^3
• Polarizability: 21.123169 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): 0.838

Product Information

• Purity: 95%