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Vioxx-d5 (Major)

CAT: 0572-TRC-V670002-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V670002-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
544684-93-7
Synonyms
4-[4-(Methylsulfonyl)phenyl]-3-(phenyl-d5)-2(5H)-furanone; 3-(4-Methanesulfonylphenyl)-2-(phenyl-d5)-2-buten-4-olide; 3-(Phenyl-d5)-4-[4-(Methylsulfonyl)phenyl]-2(5H)-furanone; MK 0966-d5; MK 966-d5; Rhuma-cure-d5; Rofecoxib-d5;
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c([2H])c(C2=C(COC2=O)c3ccc(cc3)S(=O)(=O)C)c([2H])c1[2H]
Molecular Formula
C17 2H5 H9 O4 S
Molecular Weight
319.387
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/i2D,3D,4D,5D,6D
Additionnal Information
IUPAC name: 3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Rofecoxib-d5
CAS Number544684-93-7
PubChem CID11681277
IUPAC Name3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one
Molecular FormulaC17H14O4S
Molecular Weight319.4
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
[2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C(COC2=O)C3=CC=C(C=C3)S(=O)(=O)C)[2H])[2H]
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/i2D,3D,4D,5D,6D
InChIKey
RZJQGNCSTQAWON-VIQYUKPQSA-N
Chemical Structure
2D Structure
2D structure of Rofecoxib-d5
CAS: 544684-93-7
CID: 11681277
Formula: C17H14O4S
MW: 319.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight319.4
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass319.09266383
Monoisotopic Mass319.09266383
Topological Polar Surface Area68.8 Ų
Heavy Atom Count22
Formal Charge0
Complexity556
Isotope Atom Count5
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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