9,10,10-trioxo-9H-10λ6-thioxanthene-3-carboxamide

• ChemBase ID: 137949
• Molecular Formular: C14H9NO4S
• Molecular Mass: 287.29056
• Monoisotopic Mass: 287.02522877
• SMILES: c1ccc2c(c1)C(=O)c1ccc(cc1S2(=O)=O)C(=O)N
• Canonical SMILES: NC(=O)c1ccc2c(c1)S(=O)(=O)c1c(C2=O)cccc1
• InChI: InChI=1S/C14H9NO4S/c15-14(17)8-5-6-10-12(7-8)20(18,19)11-4-2-1-3-9(11)13(10)16/h1-7H,(H2,15,17)
• InChIKey: NECFGXHWUOZZSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10,10-trioxo-9H-10λ^6-thioxanthene-3-carboxamide
• IUPAC Traditional name: 9,10,10-trioxo-10λ^6-thioxanthene-3-carboxamide
• Synonyms: 9-Oxo-9H-thioxanthene-3-carboxamide 10,10-dioxide; 9-氧-9H-噻吨-3-甲酰胺 10,10-二氧化物

Database IDs

• CAS Number: 51762-93-7
• MDL Number: MFCD00075355
• PubChem SID: 162232209; 24861404
• PubChem CID: 390891

CALCULATED PROPERTIES

• Acid pKa: 13.109053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.264828
• LogD (pH = 7.4): 1.2648287
• Log P: 1.264828
• Molar Refractivity: 73.1861 cm^3
• Polarizability: 28.576252 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290-292 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H9NO4S