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Details

Stereochemistry ACHIRAL
Molecular Formula C16H13NO3S
Molecular Weight 299.344
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-(5-METHYL-3-PHENYL-4-ISOXAZOLYL)BENZENESULFINIC ACID

SMILES

CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(O)=O

InChI

InChIKey=MCGQPKHGAPQIDC-UHFFFAOYSA-N
InChI=1S/C16H13NO3S/c1-11-15(12-7-9-14(10-8-12)21(18)19)16(17-20-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19)

HIDE SMILES / InChI

Approval Year

Unknown
139594
Name Type Language
4-(5-METHYL-3-PHENYL-4-ISOXAZOLYL)BENZENESULFINIC ACID
Systematic Name English
VALDECOXIB METABOLITE M7
Common Name English
BENZENESULFINIC ACID, 4-(5-METHYL-3-PHENYL-4-ISOXAZOLYL)-
Systematic Name English
Code System Code Type Description
CAS
501093-53-4
Created by admin on Sat Dec 16 15:42:44 GMT 2023 , Edited by admin on Sat Dec 16 15:42:44 GMT 2023
PRIMARY
PUBCHEM
17831363
Created by admin on Sat Dec 16 15:42:44 GMT 2023 , Edited by admin on Sat Dec 16 15:42:44 GMT 2023
PRIMARY
FDA UNII
49243Q3Q7C
Created by admin on Sat Dec 16 15:42:44 GMT 2023 , Edited by admin on Sat Dec 16 15:42:44 GMT 2023
PRIMARY
PARENT (METABOLITE)
Structure of VALDECOXIB
NIH
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