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Details

Stereochemistry RACEMIC
Molecular Formula C10H13O6S.Na
Molecular Weight 284.261
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Sodium ?,4-dihydroxy-3-methoxy-?-methylbenzeneethanesulfonate

SMILES

[Na+].COC1=C(O)C=CC(CC(C)(O)S([O-])(=O)=O)=C1

InChI

InChIKey=KJFMQNRVLLRDGN-UHFFFAOYSA-M
InChI=1S/C10H14O6S.Na/c1-10(12,17(13,14)15)6-7-3-4-8(11)9(5-7)16-2;/h3-5,11-12H,6H2,1-2H3,(H,13,14,15);/q;+1/p-1

HIDE SMILES / InChI

Molecular Formula C10H13O6S
Molecular Weight 261.272
Charge -1
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Molecular Formula Na
Molecular Weight 22.98976928
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 Mon Mar 31 18:26:58 GMT 2025
Edited
by admin
on Mon Mar 31 18:26:58 GMT 2025
Record UNII
9Y3BCP9U7W
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Benzeneethanesulfonic acid, ?,4-dihydroxy-3-methoxy-?-methyl-, monosodium salt
Preferred Name English
Sodium ?,4-dihydroxy-3-methoxy-?-methylbenzeneethanesulfonate
Systematic Name English
Sodium ?,4-dihydroxy-3-methoxy-?-methylbenzeneethanesulphonate
Systematic Name English
Benzeneethanesulfonic acid, ?,4-dihydroxy-3-methoxy-?-methyl-, sodium salt (1:1)
Systematic Name English
Code System Code Type Description
FDA UNII
9Y3BCP9U7W
Created by admin on Mon Mar 31 18:26:58 GMT 2025 , Edited by admin on Mon Mar 31 18:26:58 GMT 2025
PRIMARY
PUBCHEM
25090836
Created by admin on Mon Mar 31 18:26:58 GMT 2025 , Edited by admin on Mon Mar 31 18:26:58 GMT 2025
PRIMARY
CAS
83682-27-3
Created by admin on Mon Mar 31 18:26:58 GMT 2025 , Edited by admin on Mon Mar 31 18:26:58 GMT 2025
PRIMARY
EPA CompTox
DTXSID701003676
Created by admin on Mon Mar 31 18:26:58 GMT 2025 , Edited by admin on Mon Mar 31 18:26:58 GMT 2025
PRIMARY
ECHA (EC/EINECS)
280-515-7
Created by admin on Mon Mar 31 18:26:58 GMT 2025 , Edited by admin on Mon Mar 31 18:26:58 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE