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

• ChemBase ID: 267604
• Molecular Formular: C8H8N2O4S
• Molecular Mass: 228.22512
• Monoisotopic Mass: 228.02047775
• SMILES: S1(=O)(=O)NC(Nc2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1Nc2ccccc2S(=O)(=O)N1
• InChI: InChI=1S/C8H8N2O4S/c11-8(12)7-9-5-3-1-2-4-6(5)15(13,14)10-7/h1-4,7,9-10H,(H,11,12)
• InChIKey: KHMJUYHKYXZJFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-3,4-dihydro-2H-1λ^6,2,4-benzothiadiazine-3-carboxylic acid
• IUPAC Traditional name: 1,1-dioxo-3,4-dihydro-2H-1λ^6,2,4-benzothiadiazine-3-carboxylic acid
• Synonyms: 1,1-dioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD00924809
• PubChem SID: 164323514
• PubChem CID: 15230296

CALCULATED PROPERTIES

• Acid pKa: 2.582145
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.839818
• LogD (pH = 7.4): -3.524761
• Log P: -0.016448531
• Molar Refractivity: 52.3281 cm^3
• Polarizability: 20.380833 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.171

Product Information

• Purity: 95%