2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-4-yl)acetic acid

• ChemBase ID: 264209
• Molecular Formular: C9H8N2O4S
• Molecular Mass: 240.23582
• Monoisotopic Mass: 240.02047775
• SMILES: S1(=O)(=O)N=CN(c2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C9H8N2O4S/c12-9(13)5-11-6-10-16(14,15)8-4-2-1-3-7(8)11/h1-4,6H,5H2,(H,12,13)
• InChIKey: FTMOKSPULVAUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-4H-1λ^6,2,4-benzothiadiazin-4-yl)acetic acid
• IUPAC Traditional name: (1,1-dioxo-1λ^6,2,4-benzothiadiazin-4-yl)acetic acid
• Synonyms: 2-(1,1-dioxo-4H-1$l^{6},2,4-benzothiadiazin-4-yl)acetic acid

Database IDs

• MDL Number: MFCD13196279
• PubChem SID: 164320119
• PubChem CID: 45792517

CALCULATED PROPERTIES

• Acid pKa: 2.9925323
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4996042
• LogD (pH = 7.4): -3.4821641
• Log P: -0.28257477
• Molar Refractivity: 55.8649 cm^3
• Polarizability: 21.781134 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.444

Product Information

• Purity: 95%