1-(4-methylbenzenesulfonyl)-1H-imidazole-4-carboxylic acid

• ChemBase ID: 90121
• Molecular Formular: C11H10N2O4S
• Molecular Mass: 266.2731
• Monoisotopic Mass: 266.03612781
• SMILES: S(=O)(=O)(c1ccc(cc1)C)n1cnc(c1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1cnc(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O4S/c1-8-2-4-9(5-3-8)18(16,17)13-6-10(11(14)15)12-7-13/h2-7H,1H3,(H,14,15)
• InChIKey: KEHGFYXOUGMVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)imidazole-4-carboxylic acid
• Synonyms: 1-Tosyl-1H-imidazole-4-carboxylic acid; 1-[(4-Methylphenyl)sulphonyl]-1H-imidazole-4-carboxylic acid; 1-Tosyl-1H-imidazole-4-carboxylic acid

Database IDs

• CAS Number: 957063-02-4
• MDL Number: MFCD09878406
• PubChem SID: 162076976
• PubChem CID: 26967023

CALCULATED PROPERTIES

• Acid pKa: 3.2472372
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9656326
• LogD (pH = 7.4): -2.1097178
• Log P: 1.3410045
• Molar Refractivity: 63.9585 cm^3
• Polarizability: 25.06756 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%