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

• ChemBase ID: 80559
• Molecular Formular: C6H3ClN2O2S2
• Molecular Mass: 234.68322
• Monoisotopic Mass: 233.93244703
• SMILES: s1nc2cc(ccc2n1)S(=O)(=O)Cl
• Canonical SMILES: ClS(=O)(=O)c1ccc2c(c1)nsn2
• InChI: InChI=1S/C6H3ClN2O2S2/c7-13(10,11)4-1-2-5-6(3-4)9-12-8-5/h1-3H
• InChIKey: PFLLNLOVUWBRRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzothiadiazole-5-sulfonyl chloride
• IUPAC Traditional name: 2,1,3-benzothiadiazole-5-sulfonyl chloride
• Synonyms: 5-(Chlorosulphonyl)-2,1,3-benzothiadiazole; 2,1,3-Benzothiadiazole-5-sulphonyl chloride; 2,1,3-benzothiadiazole-5-sulfonyl chloride

Database IDs

• CAS Number: 337508-60-8
• MDL Number: MFCD02681993
• PubChem SID: 162067679
• PubChem CID: 2776289

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0631778
• LogD (pH = 7.4): 2.0631778
• Log P: 2.0631778
• Molar Refractivity: 50.7346 cm^3
• Polarizability: 20.9408 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-74°C

Safety Information

• Storage Warning: Corrosive/Keep Cold/Store under Argon

Product Information

• Purity: 90%