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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 M-XYLENE-4-SULFONATE

SMILES

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

InChI

InChIKey=PGHWLAQEFQPJRB-UHFFFAOYSA-L
InChI=1S/2C8H10O3S.Ca/c2*1-6-3-4-8(7(2)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 Fri Dec 15 15:32:45 GMT 2023
Edited
by admin
on Fri Dec 15 15:32:45 GMT 2023
Record UNII
75Z351D5OQ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CALCIUM M-XYLENE-4-SULFONATE
Systematic Name English
2,4-XYLENESULFONIC ACID, CALCIUM SALT
Systematic Name English
NSC-6185
Code English
BENZENESULFONIC ACID, 2,4-DIMETHYL-, CALCIUM SALT (2:1)
Systematic Name English
Code System Code Type Description
PUBCHEM
18927657
Created by admin on Fri Dec 15 15:32:46 GMT 2023 , Edited by admin on Fri Dec 15 15:32:46 GMT 2023
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NSC
6185
Created by admin on Fri Dec 15 15:32:46 GMT 2023 , Edited by admin on Fri Dec 15 15:32:46 GMT 2023
PRIMARY
CAS
877-20-3
Created by admin on Fri Dec 15 15:32:46 GMT 2023 , Edited by admin on Fri Dec 15 15:32:46 GMT 2023
PRIMARY
FDA UNII
75Z351D5OQ
Created by admin on Fri Dec 15 15:32:46 GMT 2023 , Edited by admin on Fri Dec 15 15:32:46 GMT 2023
PRIMARY
EPA CompTox
DTXSID50713077
Created by admin on Fri Dec 15 15:32:46 GMT 2023 , Edited by admin on Fri Dec 15 15:32:46 GMT 2023
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