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2D Structure
Also known as: 1693-28-3, 2-trifluoromethyl thioxanthone, 2-(trifluoromethyl)-9h-thioxanthen-9-one, 2-trifluoromethylthioxanthone, 9h-thioxanthen-9-one, 2-(trifluoromethyl)-, Mfcd00079785
Molecular Formula
C14H7F3OS
Molecular Weight
280.27  g/mol
InChI Key
NEWRXGDGZGIHIS-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(trifluoromethyl)thioxanthen-9-one
2.1.2 InChI
InChI=1S/C14H7F3OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12/h1-7H
2.1.3 InChI Key
NEWRXGDGZGIHIS-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC(=C3)C(F)(F)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1693-28-3

2. 2-trifluoromethyl Thioxanthone

3. 2-(trifluoromethyl)-9h-thioxanthen-9-one

4. 2-trifluoromethylthioxanthone

5. 9h-thioxanthen-9-one, 2-(trifluoromethyl)-

6. Mfcd00079785

7. 2-trifludromethylthioxanthone

8. Einecs 216-893-7

9. 2-trifluormethyl-thioxanthon

10. Schembl2810528

11. Dtxsid50168689

12. Amy32511

13. Zinc4128404

14. Ccg-51589

15. Akos015852798

16. Ac-2140

17. 112gi002

18. As-12391

19. Sy032577

20. Db-014175

21. Ft-0608950

22. 2-(trifluoromethyl)-9h-thioxanthen-9-one #

23. F13485

24. 693t283

25. Sr-01000640881-1

26. W-107892

2.3 Create Date
2005-03-27
3 Chemical and Physical Properties
Molecular Weight 280.27 g/mol
Molecular Formula C14H7F3OS
XLogP34.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass280.01697050 g/mol
Monoisotopic Mass280.01697050 g/mol
Topological Polar Surface Area42.4 Ų
Heavy Atom Count19
Formal Charge0
Complexity368
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1