8,8-dioxo-8λ6-thia-2,3,5,7-tetraazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-11-carboxylic acid

• ChemBase ID: 273041
• Molecular Formular: C9H6N4O4S
• Molecular Mass: 266.23334
• Monoisotopic Mass: 266.01097569
• SMILES: S1(=O)(=O)Nc2n(c3c1cc(C(=O)O)cc3)ncn2
• Canonical SMILES: OC(=O)c1ccc2c(c1)S(=O)(=O)Nc1n2ncn1
• InChI: InChI=1S/C9H6N4O4S/c14-8(15)5-1-2-6-7(3-5)18(16,17)12-9-10-4-11-13(6)9/h1-4H,(H,14,15)(H,10,11,12)
• InChIKey: BTMMSJMMMWRUDS-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-11-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-11-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-11-carboxylic acid

Database IDs

• MDL Number: MFCD18917246
• PubChem SID: 164328951
• PubChem CID: 54592728

CALCULATED PROPERTIES

• Acid pKa: 4.192275
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3400444
• LogD (pH = 7.4): -3.672034
• Log P: 0.22879706
• Molar Refractivity: 61.0975 cm^3
• Polarizability: 23.587776 Å^3
• Polar Surface Area: 114.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.172

Product Information

• Purity: 95%