1H-1,3-benzodiazole-5-sulfonyl chloride

• ChemBase ID: 306903
• Molecular Formular: C7H5ClN2O2S
• Molecular Mass: 216.6448
• Monoisotopic Mass: 215.97602609
• SMILES: S(=O)(=O)(c1cc2nc[nH]c2cc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C7H5ClN2O2S/c8-13(11,12)5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)
• InChIKey: JNMLTUHOYVRGHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-5-sulfonyl chloride
• IUPAC Traditional name: 1H-1,3-benzodiazole-5-sulfonyl chloride
• Synonyms: 1H-benzimidazole-5-sulfonyl chloride

Database IDs

• CAS Number: 1094350-38-5
• MDL Number: MFCD11207482

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1922128
• LogD (pH = 7.4): 1.2055643
• Log P: 1.205807
• Molar Refractivity: 49.1627 cm^3
• Polarizability: 20.706472 Å^3
• Polar Surface Area: 62.82 Å^2