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

• ChemBase ID: 250601
• Molecular Formular: C7H4BrClN2O3S
• Molecular Mass: 311.54026
• Monoisotopic Mass: 309.88145268
• SMILES: S(=O)(=O)(c1cc2[nH]c(=O)[nH]c2cc1Br)Cl
• Canonical SMILES: Brc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)Cl
• InChI: InChI=1S/C7H4BrClN2O3S/c8-3-1-4-5(11-7(12)10-4)2-6(3)15(9,13)14/h1-2H,(H2,10,11,12)
• InChIKey: KPTXLRVMERGOKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271768
• PubChem SID: 164306511
• PubChem CID: 16226782

CALCULATED PROPERTIES

• Acid pKa: 12.322128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8604649
• LogD (pH = 7.4): 1.86046
• Log P: 1.860465
• Molar Refractivity: 61.8118 cm^3
• Polarizability: 23.061903 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.367

Product Information

• Purity: 95%