2-methyl-5-(methylsulfamoyl)benzoic acid

• ChemBase ID: 250994
• Molecular Formular: C9H11NO4S
• Molecular Mass: 229.25294
• Monoisotopic Mass: 229.04087884
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)C)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C9H11NO4S/c1-6-3-4-7(15(13,14)10-2)5-8(6)9(11)12/h3-5,10H,1-2H3,(H,11,12)
• InChIKey: FQWJLMDMQRESMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041327
• PubChem SID: 164306904
• PubChem CID: 16767905

CALCULATED PROPERTIES

• Acid pKa: 3.6265464
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.89578956
• LogD (pH = 7.4): -2.3599806
• Log P: 0.97395694
• Molar Refractivity: 55.41 cm^3
• Polarizability: 21.633755 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.331

Product Information

• Purity: 95%