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Details

Stereochemistry ACHIRAL
Molecular Formula C16H13NO4S
Molecular Weight 315.344
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)BENZENESULFONIC ACID

SMILES

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

InChI

InChIKey=LLWOSCPRJRUVST-UHFFFAOYSA-N
InChI=1S/C16H13NO4S/c1-11-15(12-7-9-14(10-8-12)22(18,19)20)16(17-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H,18,19,20)

HIDE SMILES / InChI

Molecular Formula C16H13NO4S
Molecular Weight 315.344
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 21:07:02 UTC 2023
Edited
by admin
on Thu Jul 06 21:07:02 UTC 2023
Record UNII
Y69WDQ5EHC
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-(5-METHYL-3-PHENYL-4-ISOXAZOLYL)BENZENESULFONIC ACID
Systematic Name English
BENZENESULPHONIC ACID, 4-(5-METHYL-3-PHENYL-4-ISOXAZOLYL)-
Systematic Name English
VALDECOXIB METABOLITE M8
Common Name English
BENZENESULFONIC ACID, 4-(5-METHYL-3-PHENYL-4-ISOXAZOLYL)-
Systematic Name English
4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)PHENYLSULFONIC ACID
Systematic Name English
4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)PHENYLSULPHONIC ACID
Systematic Name English
4-(5-METHYL-3-PHENYL-4-ISOXAZOLYL)BENZENESULPHONIC ACID
Systematic Name English
Code System Code Type Description
CAS
181696-35-5
Created by admin on Thu Jul 06 21:07:03 UTC 2023 , Edited by admin on Thu Jul 06 21:07:03 UTC 2023
PRIMARY
PUBCHEM
11565904
Created by admin on Thu Jul 06 21:07:03 UTC 2023 , Edited by admin on Thu Jul 06 21:07:03 UTC 2023
PRIMARY
EPA CompTox
DTXSID60468703
Created by admin on Thu Jul 06 21:07:03 UTC 2023 , Edited by admin on Thu Jul 06 21:07:03 UTC 2023
PRIMARY
FDA UNII
Y69WDQ5EHC
Created by admin on Thu Jul 06 21:07:03 UTC 2023 , Edited by admin on Thu Jul 06 21:07:03 UTC 2023
PRIMARY
Related Record Type Details
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