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

• ChemBase ID: 801471
• Molecular Formular: C7H4BrClN2O2S
• Molecular Mass: 295.54086
• Monoisotopic Mass: 293.88653806
• SMILES: c12[nH]c(nc1cc(cc2)Br)S(=O)(=O)Cl
• Canonical SMILES: Brc1ccc2c(c1)nc([nH]2)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4BrClN2O2S/c8-4-1-2-5-6(3-4)11-7(10-5)14(9,12)13/h1-3H,(H,10,11)
• InChIKey: KWRNRVOQWBDTMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 5.6161532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.450914
• LogD (pH = 7.4): 1.7946869
• Log P: 2.6588097
• Molar Refractivity: 56.2588 cm^3
• Polarizability: 23.67764 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%