2H-1λ6,2,3-benzothiadiazine-1,1-dione

• ChemBase ID: 261644
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: S1(=O)(=O)NN=Cc2c1cccc2
• Canonical SMILES: O=S1(=O)NN=Cc2c1cccc2
• InChI: InChI=1S/C7H6N2O2S/c10-12(11)7-4-2-1-3-6(7)5-8-9-12/h1-5,9H
• InChIKey: UOCUSOBVEHOMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1λ^6,2,3-benzothiadiazine-1,1-dione
• IUPAC Traditional name: 2H-1λ^6,2,3-benzothiadiazine-1,1-dione
• Synonyms: 2H-1$l^{6},2,3-benzothiadiazine-1,1-dione

Database IDs

• MDL Number: MFCD01928776
• PubChem SID: 164317554
• PubChem CID: 3294423

CALCULATED PROPERTIES

• Acid pKa: 7.5065565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7743287
• LogD (pH = 7.4): 1.359456
• Log P: 0.74527943
• Molar Refractivity: 45.257 cm^3
• Polarizability: 17.475788 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.088

Product Information

• Purity: 95%