Basic information
- CAS
94266-02-1- 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.[K+].[K+]- InChIKey
VGJAXSSBNKJDKR-UHFFFAOYSA-L- Molecular formula
- C21H16K2N4O8S2
- Average molar mass
- 594.7 g/mol
- Monoisotopic mass
- 593.9683688
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]-, dipotassium salt
- IUPAC
- dipotassium;4-[5-methyl-4-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
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]-, dipotassium saltNS00092781
Database identifiers
- CAS
94266-02-1- PubChem CID
- 175602
Properties
Computed structural properties
- Topological polar surface area
- 196 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 3
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,180
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]-, dipotassium salt
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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