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)-, disodium salt
Basic information
- CAS
84434-48-0- Standard SMILES
CC1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)/C1=C\c1c(C)[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O.[Na+].[Na+]- InChIKey
DQMIYGIPQKQVIH-QXKJJGPWSA-L- Molecular formula
- C21H16N4Na2O8S2
- Average molar mass
- 562.5 g/mol
- Monoisotopic mass
- 562.02049439
Overview
See other relationships...
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)-, disodium salt
- IUPAC
- disodium;4-[5-methyl-4-[(Z)-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
Names & synonyms
84434-48-0EINECS 282-847-8Benzenesulfonic 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)-, disodium saltDQMIYGIPQKQVIH-QXKJJGPWSA-LDisodium 4-(5-hydroxy-3-methyl-4-{[3-methyl-5-oxo-1-(4-sulfonatophenyl)-1,5-dihydro-4H-pyrazol-4-ylidene]methyl}-1H-pyrazol-1-yl)benzene-1-sulfonateDisodium p-(4,5-dihydro-4-((5-hydroxy-3-methyl-1-(4-sulphonatophenyl)-1H-pyrazol-4-yl)methylene)-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonate
Database identifiers
- CAS
84434-48-0- PubChem CID
- 5490940
- DTXSID
DTXSID70890273- EC Number
- 282-847-8
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
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…