3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-1,1,3-trione

• ChemBase ID: 235243
• Molecular Formular: C7H6N2O3S
• Molecular Mass: 198.19914
• Monoisotopic Mass: 198.00991306
• SMILES: S1(=O)(=O)NC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2ccccc2S(=O)(=O)N1
• InChI: InChI=1S/C7H6N2O3S/c10-7-8-5-3-1-2-4-6(5)13(11,12)9-7/h1-4H,(H2,8,9,10)
• InChIKey: QCHXXLQQTWUIRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1λ^6,2,4-benzothiadiazine-1,1,3-trione
• IUPAC Traditional name: 2,4-dihydro-1λ^6,2,4-benzothiadiazine-1,1,3-trione
• Synonyms: 2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide

Database IDs

• MDL Number: MFCD11110243
• PubChem SID: 164291153
• PubChem CID: 474578

CALCULATED PROPERTIES

• Acid pKa: 2.2418962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4387492
• LogD (pH = 7.4): -0.4405845
• Log P: 0.50233805
• Molar Refractivity: 46.8556 cm^3
• Polarizability: 18.024206 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 301 - 303°C
• Hydrophobicity(logP): 0.488

Product Information

• Purity: 95%