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

Details

Stereochemistry ACHIRAL
Molecular Formula C7H5N2O7S.Na
Molecular Weight 284.179
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Sodium 2,4-dinitrotoluene-5-sulfonate

SMILES

[Na+].CC1=C(C=C(C(=C1)S([O-])(=O)=O)[N+]([O-])=O)[N+]([O-])=O

InChI

InChIKey=NJYGZGBVPGBUQA-UHFFFAOYSA-M
InChI=1S/C7H6N2O7S.Na/c1-4-2-7(17(14,15)16)6(9(12)13)3-5(4)8(10)11;/h2-3H,1H3,(H,14,15,16);/q;+1/p-1

HIDE SMILES / InChI

Molecular Formula C7H5N2O7S
Molecular Weight 261.189
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

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 23:01:26 GMT 2025
Edited
by admin
on Mon Mar 31 23:01:26 GMT 2025
Record UNII
U4T3CD9MR5
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Sodium 2,4-dinitrotoluene-5-sulfonate
Systematic Name English
Benzenesulfonic acid, 5-methyl-2,4-dinitro-, sodium salt
Preferred Name English
Benzenesulfonic acid, 5-methyl-2,4-dinitro-, sodium salt (1:1)
Common Name English
Code System Code Type Description
CAS
68027-88-3
Created by admin on Mon Mar 31 23:01:26 GMT 2025 , Edited by admin on Mon Mar 31 23:01:26 GMT 2025
PRIMARY
PUBCHEM
2762518
Created by admin on Mon Mar 31 23:01:26 GMT 2025 , Edited by admin on Mon Mar 31 23:01:26 GMT 2025
PRIMARY
FDA UNII
U4T3CD9MR5
Created by admin on Mon Mar 31 23:01:26 GMT 2025 , Edited by admin on Mon Mar 31 23:01:26 GMT 2025
PRIMARY