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Details

Stereochemistry ACHIRAL
Molecular Formula 2C7H7O4S.Ca
Molecular Weight 414.464
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of CALCIUM 3-HYDROXY-4-METHYLBENZENESULFONATE

SMILES

[Ca++].CC1=CC=C(C=C1O)S([O-])(=O)=O.CC2=CC=C(C=C2O)S([O-])(=O)=O

InChI

InChIKey=CLEJWQZSDZANST-UHFFFAOYSA-L
InChI=1S/2C7H8O4S.Ca/c2*1-5-2-3-6(4-7(5)8)12(9,10)11;/h2*2-4,8H,1H3,(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 C7H7O4S
Molecular Weight 187.193
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 10:12:26 GMT 2023
Edited
by admin
on Sat Dec 16 10:12:26 GMT 2023
Record UNII
G55YWB788I
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CALCIUM 3-HYDROXY-4-METHYLBENZENESULFONATE
Systematic Name English
BENZENESULFONIC ACID, 3-HYDROXY-4-METHYL-, CALCIUM SALT (2:1)
Systematic Name English
CALCIUM O-CRESOL-5-SULFONATE
Common Name English
Code System Code Type Description
PUBCHEM
92135714
Created by admin on Sat Dec 16 10:12:26 GMT 2023 , Edited by admin on Sat Dec 16 10:12:26 GMT 2023
PRIMARY
FDA UNII
G55YWB788I
Created by admin on Sat Dec 16 10:12:26 GMT 2023 , Edited by admin on Sat Dec 16 10:12:26 GMT 2023
PRIMARY