2-phenyl-1H-1,3-benzodiazole-6-sulfonic acid

• ChemBase ID: 85684
• Molecular Formular: C13H10N2O3S
• Molecular Mass: 274.2951
• Monoisotopic Mass: 274.04121319
• SMILES: S(=O)(=O)(c1cc2c(cc1)[nH]c(n2)c1ccccc1)O
• Canonical SMILES: OS(=O)(=O)c1ccc2c(c1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)
• InChIKey: UVCJGUGAGLDPAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1H-1,3-benzodiazole-6-sulfonic acid; 2-phenyl-1H-1,3-benzodiazole-5-sulfonic acid
• IUPAC Traditional name: 2-phenyl-3H-1,3-benzodiazole-5-sulfonic acid; 2-phenyl-1H-1,3-benzodiazole-5-sulfonic acid
• Synonyms: 2-phenyl-1H-benzo[d]imidazole-5-sulfonic acid; Phenylbenzimidazole sulfonic acid; 2-Phenyl-1H-benzo[d]imidazole-5-sulphonic acid; 2-phenylbenzimidazole-5-sulfonic acid

Database IDs

• CAS Number: 27503-81-7
• MDL Number: MFCD00053007; MFCD00150559
• PubChem SID: 162072800
• PubChem CID: 33919
• Chemspider ID: 31267
• KEGG ID: D10005
• Unique Ingredient Identifier: 9YQ9DI1W42
• Wikipedia Title: Phenylbenzimidazole_sulfonic_acid

CALCULATED PROPERTIES

• Acid pKa: -2.8826087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07027719
• LogD (pH = 7.4): 0.08845803
• Log P: -0.14086309
• Molar Refractivity: 80.6926 cm^3
• Polarizability: 29.480705 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95+%; 98%