2-(1,1,3-trioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid

• ChemBase ID: 235927
• Molecular Formular: C9H8N2O5S
• Molecular Mass: 256.23522
• Monoisotopic Mass: 256.01539237
• SMILES: S1(=O)(=O)N(C(=O)Nc2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)Nc2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C9H8N2O5S/c12-8(13)5-11-9(14)10-6-3-1-2-4-7(6)17(11,15)16/h1-4H,5H2,(H,10,14)(H,12,13)
• InChIKey: AKJNMNULPOADSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1,3-trioxo-3,4-dihydro-2H-1λ^6,2,4-benzothiadiazin-2-yl)acetic acid
• IUPAC Traditional name: (1,1,3-trioxo-4H-1λ^6,2,4-benzothiadiazin-2-yl)acetic acid
• Synonyms: 2-(1,1,3-trioxo-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazin-2-yl)acetic acid

Database IDs

• MDL Number: MFCD16330258
• PubChem SID: 164291837
• PubChem CID: 12487129

CALCULATED PROPERTIES

• Acid pKa: 2.650265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5639074
• LogD (pH = 7.4): -3.3003726
• Log P: 0.20399743
• Molar Refractivity: 57.8369 cm^3
• Polarizability: 22.344477 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.173

Product Information

• Purity: 95%