3-methyl-1,1-dioxo-2H-1λ6,2,4-benzothiadiazine-7-carboxylic acid

• ChemBase ID: 281504
• Molecular Formular: C9H8N2O4S
• Molecular Mass: 240.23582
• Monoisotopic Mass: 240.02047775
• SMILES: S1(=O)(=O)NC(=Nc2c1cc(C(=O)O)cc2)C
• Canonical SMILES: CC1=Nc2ccc(cc2S(=O)(=O)N1)C(=O)O
• InChI: InChI=1S/C9H8N2O4S/c1-5-10-7-3-2-6(9(12)13)4-8(7)16(14,15)11-5/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: WSLNEVPGUIAFPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,1-dioxo-2H-1λ^6,2,4-benzothiadiazine-7-carboxylic acid
• IUPAC Traditional name: 3-methyl-1,1-dioxo-2H-1λ^6,2,4-benzothiadiazine-7-carboxylic acid
• Synonyms: 3-methyl-2H-1,2,4-benzothiadiazine-7-carboxylic acid 1,1-dioxide

Database IDs

• MDL Number: MFCD12913288
• PubChem SID: 180667035
• PubChem CID: 45792638

CALCULATED PROPERTIES

• Acid pKa: 3.8032253
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5171596
• LogD (pH = 7.4): -3.3236713
• Log P: 0.18641388
• Molar Refractivity: 57.7256 cm^3
• Polarizability: 21.74087 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.438

Product Information

• Purity: 95%