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

Details

Stereochemistry ACHIRAL
Molecular Formula C14H11N2O6S.Na
Molecular Weight 358.302
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SODIUM 4-(4-METHYL-3-NITROBENZOYLAMINO)BENZENESULPHONATE

SMILES

[Na+].CC1=CC=C(C=C1[N+]([O-])=O)C(=O)NC2=CC=C(C=C2)S([O-])(=O)=O

InChI

InChIKey=YLDIMJOASVRWAO-UHFFFAOYSA-M
InChI=1S/C14H12N2O6S.Na/c1-9-2-3-10(8-13(9)16(18)19)14(17)15-11-4-6-12(7-5-11)23(20,21)22;/h2-8H,1H3,(H,15,17)(H,20,21,22);/q;+1/p-1

HIDE SMILES / InChI

Molecular Formula C14H11N2O6S
Molecular Weight 335.312
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula Na
Molecular Weight 22.9898
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 10:50:51 GMT 2023
Edited
by admin
on Sat Dec 16 10:50:51 GMT 2023
Record UNII
3MHC0RCX8Q
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
SODIUM 4-(4-METHYL-3-NITROBENZOYLAMINO)BENZENESULPHONATE
Systematic Name English
BENZENESULFONIC ACID, 4-((4-METHYL-3-NITROBENZOYL)AMINO)-, SODIUM SALT (1:1)
Systematic Name English
Code System Code Type Description
PUBCHEM
3019588
Created by admin on Sat Dec 16 10:50:51 GMT 2023 , Edited by admin on Sat Dec 16 10:50:51 GMT 2023
PRIMARY
FDA UNII
3MHC0RCX8Q
Created by admin on Sat Dec 16 10:50:51 GMT 2023 , Edited by admin on Sat Dec 16 10:50:51 GMT 2023
PRIMARY
CAS
84029-45-8
Created by admin on Sat Dec 16 10:50:51 GMT 2023 , Edited by admin on Sat Dec 16 10:50:51 GMT 2023
PRIMARY
ECHA (EC/EINECS)
281-719-9
Created by admin on Sat Dec 16 10:50:51 GMT 2023 , Edited by admin on Sat Dec 16 10:50:51 GMT 2023
PRIMARY
EPA CompTox
DTXSID20232907
Created by admin on Sat Dec 16 10:50:51 GMT 2023 , Edited by admin on Sat Dec 16 10:50:51 GMT 2023
PRIMARY