U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry RACEMIC
Molecular Formula C12H14O6S
Molecular Weight 286.301
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1(3H)-ISOBENZOFURANONE, 3-BUTYL-3-(SULFOOXY)-

SMILES

CCCCC1(OS(O)(=O)=O)OC(=O)C2=C1C=CC=C2

InChI

InChIKey=KKIKGMTVGZZNIP-UHFFFAOYSA-N
InChI=1S/C12H14O6S/c1-2-3-8-12(18-19(14,15)16)10-7-5-4-6-9(10)11(13)17-12/h4-7H,2-3,8H2,1H3,(H,14,15,16)

HIDE SMILES / InChI

Approval Year

Name Type Language
1(3H)-ISOBENZOFURANONE, 3-BUTYL-3-(SULFOOXY)-
Systematic Name English
3-BUTYL-3-(SULFOOXY)-1(3H)-ISOBENZOFURANONE
Systematic Name English
BUTYLPHTHALIDE METABOLITE M7-1
Common Name English
Code System Code Type Description
PUBCHEM
156596538
Created by admin on Sat Dec 16 16:37:07 GMT 2023 , Edited by admin on Sat Dec 16 16:37:07 GMT 2023
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FDA UNII
5TQ6YC4LKD
Created by admin on Sat Dec 16 16:37:07 GMT 2023 , Edited by admin on Sat Dec 16 16:37:07 GMT 2023
PRIMARY
CAS
1293999-06-0
Created by admin on Sat Dec 16 16:37:07 GMT 2023 , Edited by admin on Sat Dec 16 16:37:07 GMT 2023
PRIMARY