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2D Structure
Also known as: 509074-26-4, Valdecoxib impurity f, 4-(5-methyl-3-phenyl-4-isoxazolyl)benzenesulfonyl chloride, 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl chloride, 4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonyl chloride, Benzenesulfonyl chloride, 4-(5-methyl-3-phenyl-4-isoxazolyl)-
Molecular Formula
C16H12ClNO3S
Molecular Weight
333.8  g/mol
InChI Key
NVKQPOHDVWNXRP-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl chloride
2.1.2 InChI
InChI=1S/C16H12ClNO3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3
2.1.3 InChI Key
NVKQPOHDVWNXRP-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 509074-26-4

2. Valdecoxib Impurity F

3. 4-(5-methyl-3-phenyl-4-isoxazolyl)benzenesulfonyl Chloride

4. 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl Chloride

5. 4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonyl Chloride

6. Benzenesulfonyl Chloride, 4-(5-methyl-3-phenyl-4-isoxazolyl)-

7. 4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonyl Chloride (valdecoxib Sulfonyl Chloride)

8. Schembl5422595

9. Dtxsid80432269

10. Amy42128

11. Bcp20153

12. Mfcd26385552

13. Zinc77319994

14. Akos024463982

15. Ds-7811

16. Ac-29985

17. Cs-0186875

18. Ft-0675757

19. A871425

20. 3-phenyl-4-(4-chlorosulfonyl-phenyl)-5-methyl-isoxazole

21. 4-(5-methyl-3-phenyl-4-isoxazolyl) Benzene Sulfonyl Chloride

22. 4-(5-methyl-3-phenylisoxazol-4-yl)benzene-1-sulfonylchloride

23. 4-(3-phenyl-5-methylisoxazole-4-yl)benzenesulfonic Acid Chloride

24. 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonyl Chloride

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 333.8 g/mol
Molecular Formula C16H12ClNO3S
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass333.0226421 g/mol
Monoisotopic Mass333.0226421 g/mol
Topological Polar Surface Area68.6 Ų
Heavy Atom Count22
Formal Charge0
Complexity464
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1