1H-1,2,3-benzotriazole-6-sulfonyl chloride

• ChemBase ID: 161281
• Molecular Formular: C6H4ClN3O2S
• Molecular Mass: 217.63286
• Monoisotopic Mass: 216.97127506
• SMILES: c1(ccc2c(c1)[nH]nn2)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)[nH]nn2
• InChI: InChI=1S/C6H4ClN3O2S/c7-13(11,12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
• InChIKey: PSPCOCCEHDQASL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-benzotriazole-6-sulfonyl chloride
• IUPAC Traditional name: 3H-1,2,3-benzotriazole-5-sulfonyl chloride
• Synonyms: 1H-Benzotriazole-5-sulfonyl Chloride; 1H-Benzotriazole-6-sulfonyl Chloride

Database IDs

• CAS Number: 70938-45-3
• PubChem SID: 162255416
• PubChem CID: 15158612

CALCULATED PROPERTIES

• Acid pKa: 6.5639305
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2125447
• LogD (pH = 7.4): 0.41968638
• Log P: 1.2475852
• Molar Refractivity: 48.2523 cm^3
• Polarizability: 19.882454 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B206980

1H-Benzotriazole-6-sulfonyl Chloride is a benotriazole derivative used as reagent in polymerization processes.

REFERENCES

• Manecke, G. et al.: Isr. J. Chem., 17, 257 (1979)