3-fluoro-7-(2,2,2-trifluoroethoxy)-5,10λ6-phenoxathiine-10,10-dione

• ChemBase ID: 126767
• Molecular Formular: C14H8F4O4S
• Molecular Mass: 348.2695328
• Monoisotopic Mass: 348.00794262
• SMILES: FC(F)(F)COc1cc2Oc3cc(F)ccc3S(=O)(=O)c2cc1
• Canonical SMILES: Fc1ccc2c(c1)Oc1c(S2(=O)=O)ccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C14H8F4O4S/c15-8-1-3-12-10(5-8)22-11-6-9(21-7-14(16,17)18)2-4-13(11)23(12,19)20/h1-6H,7H2
• InChIKey: PDIMOTRDGUQMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-7-(2,2,2-trifluoroethoxy)-5,10λ^6-phenoxathiine-10,10-dione
• IUPAC Traditional name: tyrima
• Synonyms: CX157

Database IDs

• PubChem SID: 162221095
• PubChem CID: 18687754
• Chemspider ID: 13701383
• Wikipedia Title: CX157

CALCULATED PROPERTIES

• Acid pKa: 19.858736
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3952487
• LogD (pH = 7.4): 3.3952487
• Log P: 3.3952487
• Molar Refractivity: 71.9027 cm^3
• Polarizability: 28.000471 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled