2λ4,1,3-benzothiadiazole-4-sulfonamide

• ChemBase ID: 253387
• Molecular Formular: C6H5N3O2S2
• Molecular Mass: 215.2528
• Monoisotopic Mass: 214.98231842
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N
• Canonical SMILES: NS(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C6H5N3O2S2/c7-13(10,11)5-3-1-2-4-6(5)9-12-8-4/h1-3H,(H2,7,10,11)
• InChIKey: HFYJNZZVHIQBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04066704
• PubChem SID: 164309297
• PubChem CID: 1382090

CALCULATED PROPERTIES

• Acid pKa: 9.062916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6062177
• LogD (pH = 7.4): 1.5980612
• Log P: 1.606323
• Molar Refractivity: 52.2327 cm^3
• Polarizability: 19.722517 Å^3
• Polar Surface Area: 84.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.233

Product Information

• Purity: 95%