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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

Molecular Formula C16H12NO3S
Molecular Weight 298.336
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 21:15:41 UTC 2023
Edited
by admin
on Thu Jul 06 21:15:41 UTC 2023
Record UNII
49243Q3Q7C
Record Status Validated (UNII)
Record Version
  • Download
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 Thu Jul 06 21:15:41 UTC 2023 , Edited by admin on Thu Jul 06 21:15:41 UTC 2023
PRIMARY
PUBCHEM
17831363
Created by admin on Thu Jul 06 21:15:41 UTC 2023 , Edited by admin on Thu Jul 06 21:15:41 UTC 2023
PRIMARY
FDA UNII
49243Q3Q7C
Created by admin on Thu Jul 06 21:15:41 UTC 2023 , Edited by admin on Thu Jul 06 21:15:41 UTC 2023
PRIMARY
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