Etoricoxib Impurity F

CAT: 1299-RM-E044306-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-E044306-01Size:10 mg

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CAS Number

221615-75-4

Synonyms

1- (6-methylpyridin-3-yl) -2- (4- (methylsulfonyl) phenyl) ethanone

Molecular Formula

C15H15NO3S

Molecular Weight

289.35

Target Alternative Name

Etoricoxib

Product Name Synonym

1- (6-methylpyridin-3-yl) -2- (4- (methylsulfonyl) phenyl) ethanone

Chemical Information

1-(6-Methylpyridin-3-yl)-2-(4-(methylsulfonyl)phenyl)ethanone

CAS Number	221615-75-4
PubChem CID	9925991
IUPAC Name	1-(6-methyl-3-pyridinyl)-2-(4-methylsulfonylphenyl)ethanone
Molecular Formula	C15H15NO3S
Molecular Weight	289.4
XLogP	1.8
Topological Polar Surface Area	72.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	433

SMILES

CC1=NC=C(C=C1)C(=O)CC2=CC=C(C=C2)S(=O)(=O)C

InChI

InChI=1S/C15H15NO3S/c1-11-3-6-13(10-16-11)15(17)9-12-4-7-14(8-5-12)20(2,18)19/h3-8,10H,9H2,1-2H3

InChIKey

YBFHILNBYXCJKD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 221615-75-4

CID: 9925991

Formula: C15H15NO3S

MW: 289.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	289.4
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	289.07726451
Monoisotopic Mass	289.07726451
Topological Polar Surface Area	72.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	433
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
Compound Is Canonicalized	Yes