5-methoxy-1H-1,3-benzodiazole-2-sulfonyl chloride

• ChemBase ID: 801472
• Molecular Formular: C8H7ClN2O3S
• Molecular Mass: 246.67078
• Monoisotopic Mass: 245.98659077
• SMILES: c12[nH]c(nc1cc(cc2)OC)S(=O)(=O)Cl
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClN2O3S/c1-14-5-2-3-6-7(4-5)11-8(10-6)15(9,12)13/h2-4H,1H3,(H,10,11)
• InChIKey: WKINAMNOBXWOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H-1,3-benzodiazole-2-sulfonyl chloride
• IUPAC Traditional name: 5-methoxy-1H-1,3-benzodiazole-2-sulfonyl chloride
• Synonyms: 5-METHOXY-1H-BENZIMIDAZOLE-2-SULFONYL CHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 6.0408382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6375754
• LogD (pH = 7.4): 0.9346086
• Log P: 1.7323858
• Molar Refractivity: 55.0992 cm^3
• Polarizability: 23.276817 Å^3
• Polar Surface Area: 72.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%