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

Details

Stereochemistry ACHIRAL
Molecular Formula C23H20N4O7S2
Molecular Weight 528.558
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of ACID YELLOW 76 FREE ACID

SMILES

CC1=NN(C(O)=C1\N=N\C2=CC=C(OS(=O)(=O)C3=CC=C(C)C=C3)C=C2)C4=CC=C(C=C4)S(O)(=O)=O

InChI

InChIKey=ARCFLLTXXLHMHH-OCOZRVBESA-N
InChI=1S/C23H20N4O7S2/c1-15-3-11-21(12-4-15)36(32,33)34-19-9-5-17(6-10-19)24-25-22-16(2)26-27(23(22)28)18-7-13-20(14-8-18)35(29,30)31/h3-14,28H,1-2H3,(H,29,30,31)/b25-24+

HIDE SMILES / InChI

Molecular Formula C23H20N4O7S2
Molecular Weight 528.558
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 13:29:15 GMT 2023
Edited
by admin
on Sat Dec 16 13:29:15 GMT 2023
Record UNII
030MT3P5T8
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ACID YELLOW 76 FREE ACID
Common Name English
BENZENESULFONIC ACID, P-(4-((P-HYDROXYPHENYL)AZO)-3-METHYL-5-OXO-2-PYRAZOLIN-1-YL)-, P-TOLUENESULFONATE (ESTER)
Systematic Name English
BENZENESULFONIC ACID, 4-(4,5-DIHYDRO-3-METHYL-4-(2-(4-(((4-METHYLPHENYL)SULFONYL)OXY)PHENYL)DIAZENYL)-5-OXO-1H-PYRAZOL-1-YL)-
Systematic Name English
BENZENESULFONIC ACID, 4-(4,5-DIHYDRO-3-METHYL-4-((4-(((4-METHYLPHENYL)SULFONYL)OXY)PHENYL)AZO)-5-OXO-1H-PYRAZOL-1-YL)-
Systematic Name English
Code System Code Type Description
FDA UNII
030MT3P5T8
Created by admin on Sat Dec 16 13:29:15 GMT 2023 , Edited by admin on Sat Dec 16 13:29:15 GMT 2023
PRIMARY
CAS
26455-70-9
Created by admin on Sat Dec 16 13:29:15 GMT 2023 , Edited by admin on Sat Dec 16 13:29:15 GMT 2023
PRIMARY
Related Record Type Details
SALT/SOLVATE -> PARENT