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

• ChemBase ID: 801469
• Molecular Formular: C7H4Cl2N2O2S
• Molecular Mass: 251.08986
• Monoisotopic Mass: 249.93705374
• SMILES: c12[nH]c(nc1cc(cc2)Cl)S(=O)(=O)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4Cl2N2O2S/c8-4-1-2-5-6(3-4)11-7(10-5)14(9,12)13/h1-3H,(H,10,11)
• InChIKey: ULROCJXAHJCIMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 5.6065636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2828531
• LogD (pH = 7.4): 1.6290084
• Log P: 2.4941018
• Molar Refractivity: 53.4408 cm^3
• Polarizability: 22.667719 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%