2-bromo-5-(methylsulfamoyl)benzoic acid

• ChemBase ID: 238660
• Molecular Formular: C8H8BrNO4S
• Molecular Mass: 294.12242
• Monoisotopic Mass: 292.93574074
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Br)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C8H8BrNO4S/c1-10-15(13,14)5-2-3-7(9)6(4-5)8(11)12/h2-4,10H,1H3,(H,11,12)
• InChIKey: FQWCLVBQBSWRKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(methylsulfamoyl)benzoic acid
• IUPAC Traditional name: 2-bromo-5-(methylsulfamoyl)benzoic acid
• Synonyms: 2-bromo-5-[(methylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD03785792
• PubChem SID: 164294570
• PubChem CID: 2492725

CALCULATED PROPERTIES

• Acid pKa: 2.9176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3077891
• LogD (pH = 7.4): -2.2564433
• Log P: 1.2292882
• Molar Refractivity: 57.9916 cm^3
• Polarizability: 22.907854 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.461

Product Information

• Purity: 95%