5-methoxy-1H-1,3-benzodiazole-2-sulfonic acid

• ChemBase ID: 13957
• Molecular Formular: C8H8N2O4S
• Molecular Mass: 228.22512
• Monoisotopic Mass: 228.02047775
• SMILES: c12c([nH]c(n1)S(=O)(=O)O)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)S(=O)(=O)O
• InChI: InChI=1S/C8H8N2O4S/c1-14-5-2-3-6-7(4-5)10-8(9-6)15(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)
• InChIKey: SZHBMDJFGQCIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H-1,3-benzodiazole-2-sulfonic acid
• IUPAC Traditional name: 5-methoxy-1H-1,3-benzodiazole-2-sulfonic acid
• Synonyms: 5-Methoxy-1H-benzimidazole-2-sulfonic acid

Database IDs

• MDL Number: MFCD00965563
• PubChem SID: 160977264
• PubChem CID: 2055059

CALCULATED PROPERTIES

• Acid pKa: -5.135309
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4160459
• LogD (pH = 7.4): -1.4156709
• Log P: -1.6397731
• Molar Refractivity: 51.5275 cm^3
• Polarizability: 21.823992 Å^3
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false