8,8-dioxo-8λ6-thia-2,3,5,7-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-4-carboxylic acid

• ChemBase ID: 273214
• Molecular Formular: C9H6N4O4S
• Molecular Mass: 266.23334
• Monoisotopic Mass: 266.01097569
• SMILES: S1(=O)(=O)Nc2n(nc(n2)C(=O)O)c2c1cccc2
• Canonical SMILES: OC(=O)c1nn2c(n1)NS(=O)(=O)c1c2cccc1
• InChI: InChI=1S/C9H6N4O4S/c14-8(15)7-10-9-12-18(16,17)6-4-2-1-3-5(6)13(9)11-7/h1-4H,(H,14,15)(H,10,11,12)
• InChIKey: ZADYVBZJUGUEEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,8-dioxo-8λ^6-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,10,12-pentaene-4-carboxylic acid
• IUPAC Traditional name: 8,8-dioxo-8λ^6-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(9),3,5,10,12-pentaene-4-carboxylic acid
• Synonyms: 8,8-dioxo-8$l^{6}-thia-2,3,5,7-tetraazatricyclo[7.4.0.0^{2,6}]trideca-1(9),3,5,10,12-pentaene-4-carboxylic acid

Database IDs

• MDL Number: MFCD18483292
• PubChem SID: 164329124
• PubChem CID: 52908276

CALCULATED PROPERTIES

• Acid pKa: 2.7543054
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.092709
• LogD (pH = 7.4): -3.6941226
• Log P: 0.8723261
• Molar Refractivity: 60.7584 cm^3
• Polarizability: 23.603853 Å^3
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.507

Product Information

• Purity: 95%