9,10,10-trioxo-9H-10$l^{6}-thioxanthene-3-carboxylic acid

• ChemBase ID: 58692
• Molecular Formular: C14H8O5S
• Molecular Mass: 288.27532
• Monoisotopic Mass: 288.00924436
• SMILES: S1(=O)(=O)c2c(C(=O)c3c1cc(cc3)C(=O)O)cccc2
• Canonical SMILES: OC(=O)c1ccc2c(c1)S(=O)(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-11(9)20(18,19)12-7-8(14(16)17)5-6-10(12)13/h1-7H,(H,16,17)
• InChIKey: KTMTUGYSHWKLNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10,10-trioxo-9H-10$l^{6}-thioxanthene-3-carboxylic acid; 9,10,10-trioxo-9H-10λ^6-thioxanthene-3-carboxylic acid
• IUPAC Traditional name: 9,10,10-trioxo-10$l^{6}-thioxanthene-3-carboxylic acid; 9,10,10-trioxo-10λ^6-thioxanthene-3-carboxylic acid
• Synonyms: 9-Oxo-9H-thioxanthene-3-carboxylic acid 10,10-dioxide

Database IDs

• CAS Number: 51762-52-8
• MDL Number: MFCD00075362
• PubChem SID: 162063455
• PubChem CID: 40118

CALCULATED PROPERTIES

• Acid pKa: 3.480922
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.061762255
• LogD (pH = 7.4): -1.3092251
• Log P: 2.0717707
• Molar Refractivity: 71.3639 cm^3
• Polarizability: 28.087154 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false