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

• ChemBase ID: 270253
• Molecular Formular: C6H3N5O2S2
• Molecular Mass: 241.25032
• Monoisotopic Mass: 240.97281636
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N=[N+]=[N-]
• Canonical SMILES: O=S(=O)(c1cccc2c1nsn2)N=[N+]=[N-]
• InChI: InChI=1S/C6H3N5O2S2/c7-10-11-15(12,13)5-3-1-2-4-6(5)9-14-8-4/h1-3H
• InChIKey: KNQNADSWXHJJRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2λ^4,1,3-benzothiadiazole-4-sulfonyl azide
• IUPAC Traditional name: 2λ^4,1,3-benzothiadiazole-4-sulfonyl azide
• Synonyms: 2$l^{4},1,3-benzothiadiazole-4-sulfonyl azide

Database IDs

• MDL Number: MFCD11632126
• PubChem SID: 164326163
• PubChem CID: 43286711

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.137162
• LogD (pH = 7.4): 2.137162
• Log P: 2.2512076
• Molar Refractivity: 56.7898 cm^3
• Polarizability: 20.930199 Å^3
• Polar Surface Area: 88.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.69

Product Information

• Purity: 95%