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

• ChemBase ID: 801470
• Molecular Formular: C7H4ClFN2O2S
• Molecular Mass: 234.6352632
• Monoisotopic Mass: 233.96660428
• SMILES: c12[nH]c(nc1cc(cc2)F)S(=O)(=O)Cl
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)S(=O)(=O)Cl
• InChI: InChI=1S/C7H4ClFN2O2S/c8-14(12,13)7-10-5-2-1-4(9)3-6(5)11-7/h1-3H,(H,10,11)
• InChIKey: QSYMNGOAFMVLOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 5.7839713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8777345
• LogD (pH = 7.4): 1.1889267
• Log P: 2.032759
• Molar Refractivity: 48.8524 cm^3
• Polarizability: 20.501917 Å^3
• Polar Surface Area: 62.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%