6-fluoro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonyl chloride

• ChemBase ID: 309784
• Molecular Formular: C7H4ClFN2O3S
• Molecular Mass: 250.6346632
• Monoisotopic Mass: 249.9615189
• SMILES: S(=O)(=O)(c1cc2[nH]c(=O)[nH]c2cc1F)Cl
• Canonical SMILES: Fc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)Cl
• InChI: InChI=1S/C7H4ClFN2O3S/c8-15(13,14)6-2-5-4(1-3(6)9)10-7(12)11-5/h1-2H,(H2,10,11,12)
• InChIKey: QOHTWAMACMVKOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonyl chloride
• IUPAC Traditional name: 6-fluoro-2-oxo-1,3-dihydro-1,3-benzodiazole-5-sulfonyl chloride
• Synonyms: 6-fluoro-2-oxo-2,3-dihydro-1H-benzimidazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD20502935

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2344142
• LogD (pH = 7.4): 1.2344091
• Log P: 1.2344143
• Molar Refractivity: 54.4054 cm^3
• Polarizability: 19.838959 Å^3
• Polar Surface Area: 75.27 Å^2