11,11-dioxo-8,11λ6-dithia-1,10-diazatricyclo[7.4.0.02,7]trideca-2,4,6,9-tetraene-5-carboxylic acid

• ChemBase ID: 233246
• Molecular Formular: C10H8N2O4S2
• Molecular Mass: 284.31152
• Monoisotopic Mass: 283.99254875
• SMILES: c12=NS(=O)(=O)CCn1c1c(s2)cc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc2c(c1)sc1=NS(=O)(=O)CCn21
• InChI: InChI=1S/C10H8N2O4S2/c13-9(14)6-1-2-7-8(5-6)17-10-11-18(15,16)4-3-12(7)10/h1-2,5H,3-4H2,(H,13,14)
• InChIKey: FQIXXZAIZRXDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11,11-dioxo-8,11λ^6-dithia-1,10-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9-tetraene-5-carboxylic acid
• IUPAC Traditional name: 11,11-dioxo-8,11λ^6-dithia-1,10-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9-tetraene-5-carboxylic acid
• Synonyms: 3,4-dihydro[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylic acid 2,2-dioxide

Database IDs

• MDL Number: MFCD01181824
• PubChem SID: 164289156
• PubChem CID: 706801

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.24958023
• LogD (pH = 7.4): -2.0119567
• Log P: 0.8428997
• Molar Refractivity: 67.3773 cm^3
• Polarizability: 25.965504 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.4425564

PROPERTIES

Physical Property

• Melting Point: 354 - 356°C
• Hydrophobicity(logP): 0.646

Product Information

• Purity: 95%