Benzenesulfonic acid, 4-[4,5-dihydro-4-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)-1H-pyrazol-4-yl]methylene]-3-methyl-5-oxo-1H-pyrazol-1-yl]-
Basic information
- CAS
51596-04-4- Standard SMILES
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1=Cc1c(C)[nH]n(-c2ccc(S(=O)(=O)O)cc2)c1=O- InChIKey
UMEYRAKVIDOKMU-UHFFFAOYSA-N- Molecular formula
- C21H18N4O8S2
- Average molar mass
- 518.5 g/mol
- Monoisotopic mass
- 518.05660589
Names & identifiers
- Preferred name
- Benzenesulfonic acid, 4-[4,5-dihydro-4-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)-1H-pyrazol-4-yl]methylene]-3-methyl-5-oxo-1H-pyrazol-1-yl]-
- IUPAC
- 4-[5-methyl-4-[[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
Names & synonyms
Benzenesulfonic acid, 4-[4,5-dihydro-4-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)-1H-pyrazol-4-yl]methylene]-3-methyl-5-oxo-1H-pyrazol-1-yl]-DTXSID5068653RefChem:564499DTXCID204104051596-04-4SCHEMBL6680153SCHEMBL6680163SCHEMBL14493700BJVYYBLMMMDMOC-UHFFFAOYSA-NNS00056775
Database identifiers
- CAS
51596-04-4- PubChem CID
- 99030
- EC Number
- 257-311-1
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 191 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 1,210
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: Benzenesulfonic acid, 4-[4,5-dihydro-4-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)-1H-pyrazol-4-yl]methylene]-3-methyl-5-oxo-1H-pyrazol-1-yl]-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenesulfonic acid, 4-[4,5-dihydro-4-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)-1H-pyrazol-4-yl]methylene]-3-methyl-5-oxo-1H-pyrazol-1-yl]-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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