5-bromo-2-methyl-3-sulfamoylbenzoic acid

• ChemBase ID: 285878
• Molecular Formular: C8H8BrNO4S
• Molecular Mass: 294.12242
• Monoisotopic Mass: 292.93574074
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)cc(c1)Br)C)N
• Canonical SMILES: Brc1cc(C(=O)O)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C8H8BrNO4S/c1-4-6(8(11)12)2-5(9)3-7(4)15(10,13)14/h2-3H,1H3,(H,11,12)(H2,10,13,14)
• InChIKey: RVOLFSDFYXOZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-3-sulfamoylbenzoic acid
• IUPAC Traditional name: 5-bromo-2-methyl-3-sulfamoylbenzoic acid
• Synonyms: 5-bromo-2-methyl-3-sulfamoylbenzoic acid

Database IDs

• MDL Number: MFCD21215116
• PubChem SID: 180671409
• PubChem CID: 65311863

CALCULATED PROPERTIES

• Acid pKa: 3.5191827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45420888
• LogD (pH = 7.4): -1.8520907
• Log P: 1.5190336
• Molar Refractivity: 58.1361 cm^3
• Polarizability: 22.840857 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 1.611

Product Information

• Purity: 95%