Basic information
- CAS
26455-70-9- Standard SMILES
Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3c(C)[nH]n(-c4ccc(S(=O)(=O)O)cc4)c3=O)cc2)cc1- InChIKey
UBQRJILBZSHWRL-UHFFFAOYSA-N- Molecular formula
- C23H20N4O7S2
- Average molar mass
- 528.6 g/mol
- Monoisotopic mass
- 528.07734134
Names & identifiers
- Preferred name
- Acid Yellow 76 free acid
- IUPAC
- 4-[5-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
Names & synonyms
Acid Yellow 76 free acid030MT3P5T8UNII-030MT3P5T826455-70-9Benzenesulfonic acid, 4-(4,5-dihydro-3-methyl-4-((4-(((4-methylphenyl)sulfonyl)oxy)phenyl)azo)-5-oxo-1H-pyrazol-1-yl)-Benzenesulfonic acid, 4-(4,5-dihydro-3-methyl-4-(2-(4-(((4-methylphenyl)sulfonyl)oxy)phenyl)diazenyl)-5-oxo-1H-pyrazol-1-yl)-Benzenesulfonic acid, p-(4-((p-hydroxyphenyl)azo)-3-methyl-5-oxo-2-pyrazolin-1-yl)-, p-toluenesulfonate (ester)
Database identifiers
- CAS
26455-70-9- PubChem CID
- 80692
- UNII
- 030MT3P5T8
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 172 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,070
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…