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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

CAS 509074-26-4
1 2D Structure

CAS 509074-26-4

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

BUILDING BLOCK

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