1-benzyl-1H-1,3-benzodiazole-2-sulfonic acid

• ChemBase ID: 113426
• Molecular Formular: C14H12N2O3S
• Molecular Mass: 288.32168
• Monoisotopic Mass: 288.05686325
• SMILES: c1(n(c2c(n1)cccc2)Cc1ccccc1)S(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)c1nc2c(n1Cc1ccccc1)cccc2
• InChI: InChI=1S/C14H12N2O3S/c17-20(18,19)14-15-12-8-4-5-9-13(12)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18,19)
• InChIKey: HGYLMBSADYHHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00426869
• PubChem SID: 162097853
• PubChem CID: 2772580

CALCULATED PROPERTIES

• Acid pKa: -4.7514663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.69576615
• LogD (pH = 7.4): 0.69640297
• Log P: 0.46840635
• Molar Refractivity: 74.5736 cm^3
• Polarizability: 30.59411 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.73

Product Information

• Purity: 95+%