2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonic acid

• ChemBase ID: 33188
• Molecular Formular: C7H6N2O4S
• Molecular Mass: 214.19854
• Monoisotopic Mass: 214.00482768
• SMILES: S(=O)(=O)(c1cc2[nH]c(=O)[nH]c2cc1)O
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc(cc2)S(=O)(=O)O
• InChI: InChI=1S/C7H6N2O4S/c10-7-8-5-2-1-4(14(11,12)13)3-6(5)9-7/h1-3H,(H2,8,9,10)(H,11,12,13)
• InChIKey: IZLICCOPSQZBAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonic acid
• IUPAC Traditional name: 2-oxo-1,3-dihydro-1,3-benzodiazole-5-sulfonic acid
• Synonyms: 2-Oxo-2,3-dihydro-1H-benzimidazole-5-sulfonic acid

Database IDs

• MDL Number: MFCD03724234
• PubChem SID: 160996495
• PubChem CID: 3149146

CALCULATED PROPERTIES

• Acid pKa: -2.5499916
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0500817
• LogD (pH = 7.4): -2.0500853
• Log P: 0.32631606
• Molar Refractivity: 50.6173 cm^3
• Polarizability: 18.537117 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false