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

• ChemBase ID: 278948
• Molecular Formular: C9H8BrClN2O3S
• Molecular Mass: 339.59342
• Monoisotopic Mass: 337.91275281
• SMILES: c1(=O)n(c2c(n1C)cc(S(=O)(=O)Cl)c(c2)Br)C
• Canonical SMILES: Brc1cc2c(cc1S(=O)(=O)Cl)n(c(=O)n2C)C
• InChI: InChI=1S/C9H8BrClN2O3S/c1-12-6-3-5(10)8(17(11,15)16)4-7(6)13(2)9(12)14/h3-4H,1-2H3
• InChIKey: BNSNGUYKRJDJMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17333757
• PubChem SID: 164334858
• PubChem CID: 54595054

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9504638
• LogD (pH = 7.4): 1.9504638
• Log P: 1.9504638
• Molar Refractivity: 68.0436 cm^3
• Polarizability: 26.63491 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.477

Product Information

• Purity: 95%