2λ4,1,3-benzothiadiazole-4-sulfonyl chloride

• ChemBase ID: 234324
• Molecular Formular: C6H3ClN2O2S2
• Molecular Mass: 234.68322
• Monoisotopic Mass: 233.93244703
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C6H3ClN2O2S2/c7-13(10,11)5-3-1-2-4-6(5)9-12-8-4/h1-3H
• InChIKey: CXAICGCTHOWKPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2λ^4,1,3-benzothiadiazole-4-sulfonyl chloride
• IUPAC Traditional name: 2λ^4,1,3-benzothiadiazole-4-sulfonyl chloride
• Synonyms: 2,1,3-benzothiadiazol-4-sulfonyl chloride

Database IDs

• CAS Number: 73713-79-8
• MDL Number: MFCD04066702
• PubChem SID: 164290234
• PubChem CID: 2735459

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9465952
• LogD (pH = 7.4): 2.9465952
• Log P: 2.9465952
• Molar Refractivity: 54.269 cm^3
• Polarizability: 20.522657 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.0060

Product Information

• Purity: 95%