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Chemical structure of Rofecoxib-d5

GC45823

Rofecoxib-d5

Also known as 3-(4-methylsulfonylphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2H-furan-5-one

An internal standard for the quantification of rofecoxib

ChemicalCAS544684-93-7MW319.4FormulaC17H9D5O4S
CAS number
544684-93-7
Molecular weight
319.4
Formula
C17H9D5O4S
Solubility
Acetonitrile: soluble,DMSO: soluble
InChIKey
RZJQGNCSTQAWON-VIQYUKPQSA-N
Catalogue number
GC45823
Brand
GLPBIO
Computed properties PubChem CID 11681277 · XLogP 2.3 · TPSA 68.8 Ų · H-bond donors 0
XLogP
2.3
TPSA
68.8 Ų
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
3
Heavy atoms
22

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]

Computed descriptors from PubChem (CID 11681277), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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