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Details

Stereochemistry RACEMIC
Molecular Formula C17H18O5S
Molecular Weight 334.387
Optical Activity ( + / - )
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ROFECOXIB-THREO-3,4-DIHYDROHYDROXY ACID

SMILES

CS(=O)(=O)C1=CC=C(C=C1)[C@@H](CO)[C@H](C(O)=O)C2=CC=CC=C2

InChI

InChIKey=BBBDYOCLJIKLKC-HZPDHXFCSA-N
InChI=1S/C17H18O5S/c1-23(21,22)14-9-7-12(8-10-14)15(11-18)16(17(19)20)13-5-3-2-4-6-13/h2-10,15-16,18H,11H2,1H3,(H,19,20)/t15-,16-/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
ROFECOXIB-THREO-3,4-DIHYDROHYDROXY ACID
Common Name English
BENZENEPROPANOIC ACID, .BETA.-(HYDROXYMETHYL)-4-(METHYLSULFONYL)-.ALPHA.-PHENYL-, (.ALPHA.R,.BETA.R)-REL-
Systematic Name English
RAC-(2S*,3S*)-2-PHENYL-3-(4-(METHYLSULFONYL)PHENYL)-4-HYDROXYBUTANOIC ACID
Systematic Name English
J1.431.852F
Code English
ROFECOXIB METABOLITE ROFECOXIB-THREO-3,4-DIHYDROHYDROXY ACID
Common Name English
Code System Code Type Description
PUBCHEM
44323831
Created by admin on Sat Dec 16 08:55:35 GMT 2023 , Edited by admin on Sat Dec 16 08:55:35 GMT 2023
PRIMARY
CAS
326604-36-8
Created by admin on Sat Dec 16 08:55:35 GMT 2023 , Edited by admin on Sat Dec 16 08:55:35 GMT 2023
PRIMARY
FDA UNII
N7Q5T51WVF
Created by admin on Sat Dec 16 08:55:35 GMT 2023 , Edited by admin on Sat Dec 16 08:55:35 GMT 2023
PRIMARY