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Rofecoxib

CAT: 0127-BUP14832-04Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-BUP14832-04Size:1 g
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CAS Number
162011-90-7
Synonyms
MK 966, MK-0966
Purity
=98%
Smiles
O=C1C(=C(CO1)C2=CC=C(S(C)(=O)=O)C=C2)C3=CC=CC=C3

Chemical Information

Rofecoxib

Rofecoxib is a butenolide that is furan-2(5H)-one substituted by a phenyl group at position 3 and by a p-(methylsulfonyl)phenyl group at position 4. A selective cyclooxygenase 2 inhibitor, it was used from 1999 to 2004 for the treatment of ostoarthritis, but was withdrawn following concerns about an associated increased risk of heart attack and stroke. It has a role as a non-steroidal anti-inflammatory drug, an analgesic and a cyclooxygenase 2 inhibitor. It is a sulfone and a butenolide.

CAS Number162011-90-7
PubChem CID5090
IUPAC Name3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
Molecular FormulaC17H14O4S
Molecular Weight314.4
XLogP2.3
Topological Polar Surface Area68.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity556
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3
InChI
InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKey
RZJQGNCSTQAWON-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Rofecoxib
CAS: 162011-90-7
CID: 5090
Formula: C17H14O4S
MW: 314.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight314.4
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass314.06128010
Monoisotopic Mass314.06128010
Topological Polar Surface Area68.8 Ų
Heavy Atom Count22
Formal Charge0
Complexity556
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
B1454-100Rofecoxib

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