2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamido)benzoic acid

• ChemBase ID: 231020
• Molecular Formular: C14H11N3O5S
• Molecular Mass: 333.31924
• Monoisotopic Mass: 333.04194147
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)c1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: OC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C14H11N3O5S/c18-13(19)9-3-1-2-4-10(9)17-23(21,22)8-5-6-11-12(7-8)16-14(20)15-11/h1-7,17H,(H,18,19)(H2,15,16,20)
• InChIKey: PYZGHELWFCMXSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamido)benzoic acid
• IUPAC Traditional name: 2-(2-oxo-1,3-dihydro-1,3-benzodiazole-5-sulfonamido)benzoic acid
• Synonyms: 2-(2-Oxo-2,3-dihydro-1H-benzoimidazole-5-sulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD03955550
• PubChem SID: 164286930
• PubChem CID: 978036

CALCULATED PROPERTIES

• Acid pKa: 4.0335283
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.18749939
• LogD (pH = 7.4): -1.9353061
• Log P: 1.2906575
• Molar Refractivity: 84.0832 cm^3
• Polarizability: 31.088972 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 2.598

Product Information

• Purity: 95%