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

• ChemBase ID: 309303
• Molecular Formular: C8H7ClN2O3S
• Molecular Mass: 246.67078
• Monoisotopic Mass: 245.98659077
• SMILES: S(=O)(=O)(c1cc2[nH]c(=O)[nH]c2cc1C)Cl
• Canonical SMILES: Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClN2O3S/c1-4-2-5-6(11-8(12)10-5)3-7(4)15(9,13)14/h2-3H,1H3,(H2,10,11,12)
• InChIKey: UUBTWOONDOQAOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1023816-32-1
• MDL Number: MFCD09881124

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6051338
• LogD (pH = 7.4): 1.60513
• Log P: 1.6051338
• Molar Refractivity: 59.2302 cm^3
• Polarizability: 21.72783 Å^3
• Polar Surface Area: 75.27 Å^2