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

Details

Stereochemistry ACHIRAL
Molecular Formula 2C8H9O3S.Ca
Molecular Weight 410.519
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CALCIUM P-XYLENESULFONATE

SMILES

[Ca++].CC1=CC(=C(C)C=C1)S([O-])(=O)=O.CC2=CC(=C(C)C=C2)S([O-])(=O)=O

InChI

InChIKey=KHCMNRQPXWIESM-UHFFFAOYSA-L
InChI=1S/2C8H10O3S.Ca/c2*1-6-3-4-7(2)8(5-6)12(9,10)11;/h2*3-5H,1-2H3,(H,9,10,11);/q;;+2/p-2

HIDE SMILES / InChI

Molecular Formula Ca
Molecular Weight 40.078
Charge 2
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C8H9O3S
Molecular Weight 185.22
Charge -1
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 Sat Dec 16 10:13:51 GMT 2023
Edited
by admin
on Sat Dec 16 10:13:51 GMT 2023
Record UNII
M26L01K639
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CALCIUM P-XYLENESULFONATE
Common Name English
CALCIUM 2,5-DIMETHYLBENZENESULFONATE
Systematic Name English
Code System Code Type Description
PUBCHEM
91865089
Created by admin on Sat Dec 16 10:13:51 GMT 2023 , Edited by admin on Sat Dec 16 10:13:51 GMT 2023
PRIMARY
FDA UNII
M26L01K639
Created by admin on Sat Dec 16 10:13:51 GMT 2023 , Edited by admin on Sat Dec 16 10:13:51 GMT 2023
PRIMARY