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

• ChemBase ID: 245077
• Molecular Formular: C7H6N2O3S
• Molecular Mass: 198.19914
• Monoisotopic Mass: 198.00991306
• SMILES: S(=O)(=O)(c1cc2nc[nH]c2cc1)O
• Canonical SMILES: OS(=O)(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C7H6N2O3S/c10-13(11,12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)(H,10,11,12)
• InChIKey: VXLKZBRLFFGAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-5-sulfonic acid
• IUPAC Traditional name: 1H-1,3-benzodiazole-5-sulfonic acid
• Synonyms: 1H-1,3-benzodiazole-5-sulfonic acid

Database IDs

• MDL Number: MFCD06617940
• PubChem SID: 164300987
• PubChem CID: 351228

CALCULATED PROPERTIES

• Acid pKa: -3.3488545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8352362
• LogD (pH = 7.4): -1.9338896
• Log P: -1.6824391
• Molar Refractivity: 45.591 cm^3
• Polarizability: 19.257006 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 359 - 361°C
• Hydrophobicity(logP): -1.222

Product Information

• Purity: 95%