5-chloro-2,1,3-benzothiadiazole-4-sulfonyl chloride

• ChemBase ID: 56042
• Molecular Formular: C6H2Cl2N2O2S2
• Molecular Mass: 269.12828
• Monoisotopic Mass: 267.89347467
• SMILES: c1cc2c(c(c1Cl)S(=O)(=O)Cl)nsn2
• Canonical SMILES: Clc1ccc2c(c1S(=O)(=O)Cl)nsn2
• InChI: InChI=1S/C6H2Cl2N2O2S2/c7-3-1-2-4-5(10-13-9-4)6(3)14(8,11)12/h1-2H
• InChIKey: JLRRVYGVTOFMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,1,3-benzothiadiazole-4-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-2,1,3-benzothiadiazole-4-sulfonyl chloride
• Synonyms: 5-Chloro-2,1,3-benzothiadiazole-4-sulfonyl chloride

Database IDs

• CAS Number: 100130-48-1
• MDL Number: MFCD09028339
• PubChem SID: 162060805
• PubChem CID: 16767297

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6672225
• LogD (pH = 7.4): 2.6672225
• Log P: 2.6672225
• Molar Refractivity: 55.5394 cm^3
• Polarizability: 22.941631 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false