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

• ChemBase ID: 18401
• Molecular Formular: C7H5ClN2O3S
• Molecular Mass: 232.6442
• Monoisotopic Mass: 231.97094071
• SMILES: S(=O)(=O)(c1cc2[nH]c(=O)[nH]c2cc1)Cl
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5ClN2O3S/c8-14(12,13)4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)
• InChIKey: OFWLWHNQAUHHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53439-87-5
• MDL Number: MFCD20502634; MFCD03965826
• PubChem SID: 160981708
• PubChem CID: 3159944

CALCULATED PROPERTIES

• Acid pKa: 12.3731165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0917124
• LogD (pH = 7.4): 1.091708
• Log P: 1.0917124
• Molar Refractivity: 54.189 cm^3
• Polarizability: 19.985508 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): -0.844

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%