2-{2-[2-(4-methoxybenzenesulfonyl)ethyl]-1H-1,3-benzodiazol-1-yl}acetic acid

• ChemBase ID: 13013
• Molecular Formular: C18H18N2O5S
• Molecular Mass: 374.41092
• Monoisotopic Mass: 374.09364269
• SMILES: c12ccccc1nc(n2CC(=O)O)CCS(=O)(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)CCc1nc2c(n1CC(=O)O)cccc2
• InChI: InChI=1S/C18H18N2O5S/c1-25-13-6-8-14(9-7-13)26(23,24)11-10-17-19-15-4-2-3-5-16(15)20(17)12-18(21)22/h2-9H,10-12H2,1H3,(H,21,22)
• InChIKey: UBWQOFJFCGNGKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(4-methoxybenzenesulfonyl)ethyl]-1H-1,3-benzodiazol-1-yl}acetic acid
• IUPAC Traditional name: {2-[2-(4-methoxybenzenesulfonyl)ethyl]-1,3-benzodiazol-1-yl}acetic acid
• Synonyms: {2-[2-(4-Methoxy-benzenesulfonyl)-ethyl]-benzoimidazol-1-yl}-acetic acid

Database IDs

• MDL Number: MFCD02814010
• PubChem SID: 160976320
• PubChem CID: 1133463

CALCULATED PROPERTIES

• Acid pKa: 3.2151062
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.0942309
• LogD (pH = 7.4): -1.4579253
• Log P: 0.3477862
• Molar Refractivity: 94.9726 cm^3
• Polarizability: 38.7814 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false