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

• ChemBase ID: 309573
• Molecular Formular: C7H4Cl2N2O3S
• Molecular Mass: 267.08926
• Monoisotopic Mass: 265.93196836
• SMILES: S(=O)(=O)(c1cc2[nH]c(=O)[nH]c2cc1Cl)Cl
• Canonical SMILES: Clc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)Cl
• InChI: InChI=1S/C7H4Cl2N2O3S/c8-3-1-4-5(11-7(12)10-4)2-6(3)15(9,13)14/h1-2H,(H2,10,11,12)
• InChIKey: JYUMRCXNUJXZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 852998-89-1
• MDL Number: MFCD20502885

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.695757
• LogD (pH = 7.4): 1.6957521
• Log P: 1.695757
• Molar Refractivity: 58.9938 cm^3
• Polarizability: 21.990711 Å^3
• Polar Surface Area: 75.27 Å^2