3-methyl-4-sulfamoylbenzoic acid

• ChemBase ID: 272099
• Molecular Formular: C8H9NO4S
• Molecular Mass: 215.22636
• Monoisotopic Mass: 215.02522877
• SMILES: S(=O)(=O)(c1c(cc(C(=O)O)cc1)C)N
• Canonical SMILES: OC(=O)c1ccc(c(c1)C)S(=O)(=O)N
• InChI: InChI=1S/C8H9NO4S/c1-5-4-6(8(10)11)2-3-7(5)14(9,12)13/h2-4H,1H3,(H,10,11)(H2,9,12,13)
• InChIKey: NLJXDIBQKZNOFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00454357
• PubChem SID: 164328009
• PubChem CID: 50987631

CALCULATED PROPERTIES

• Acid pKa: 3.546027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1971045
• LogD (pH = 7.4): -2.611052
• Log P: 0.75028086
• Molar Refractivity: 50.5133 cm^3
• Polarizability: 19.814655 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 0.951

Product Information

• Purity: 95%