2-hydroxy-5-methyl-3-sulfamoylbenzoic acid

• ChemBase ID: 261398
• Molecular Formular: C8H9NO5S
• Molecular Mass: 231.22576
• Monoisotopic Mass: 231.02014339
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)cc(c1)C)O)N
• Canonical SMILES: Cc1cc(C(=O)O)c(c(c1)S(=O)(=O)N)O
• InChI: InChI=1S/C8H9NO5S/c1-4-2-5(8(11)12)7(10)6(3-4)15(9,13)14/h2-3,10H,1H3,(H,11,12)(H2,9,13,14)
• InChIKey: FORNRJPRGNJZEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046647
• PubChem SID: 164317308
• PubChem CID: 16774270

CALCULATED PROPERTIES

• Acid pKa: 2.4691849
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8149943
• LogD (pH = 7.4): -2.4283173
• Log P: 1.0967156
• Molar Refractivity: 52.4942 cm^3
• Polarizability: 20.496979 Å^3
• Polar Surface Area: 117.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.121

Product Information

• Purity: 95%