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

• ChemBase ID: 265975
• Molecular Formular: C9H9ClN2O3S
• Molecular Mass: 260.69736
• Monoisotopic Mass: 260.00224084
• SMILES: c1(=O)n(c2c(n1C)ccc(S(=O)(=O)Cl)c2)C
• Canonical SMILES: Cn1c(=O)n(c2c1cc(cc2)S(=O)(=O)Cl)C
• InChI: InChI=1S/C9H9ClN2O3S/c1-11-7-4-3-6(16(10,14)15)5-8(7)12(2)9(11)13/h3-5H,1-2H3
• InChIKey: AAJFTCBEVWPIMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24134-65-4
• MDL Number: MFCD05237674
• PubChem SID: 164321885
• PubChem CID: 3152976

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1817112
• LogD (pH = 7.4): 1.1817112
• Log P: 1.1817112
• Molar Refractivity: 60.4208 cm^3
• Polarizability: 23.61128 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): -0.512

Product Information

• Purity: 95%