CAS 509074-26-4

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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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

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 Formula	C₁₆H₁₂ClNO₃S
Molecular Weight	333.8 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	333.0226421 g/mol
Monoisotopic Mass	333.0226421 g/mol
Topological Polar Surface Area	68.6 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	464
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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