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

Base Information

• Chemical 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
• CAS No.: 84434-48-0
• Molecular Formula: C21H18 N4 O8 S2 . 2 Na
• Molecular Weight: 562.48328
• European Community (EC) Number: 282-847-8
• DSSTox Substance ID: DTXSID70890273
• Mol file: 84434-48-0.mol

Synonyms:EINECS 282-847-8;84434-48-0;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;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)-, sodium salt (1:2);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;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]-, sodium salt (1:2);Disodium 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;Disodium 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;DTXSID70890273

Chemical Property of 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

Chemical Property:

• PSA: 201.62000
• LogP: 2.75050
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 562.02049439
• Heavy Atom Count: 37
• Complexity: 1180

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)[O-])C=C3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)[O-])C.[Na+].[Na+]
• Isomeric SMILES: CC1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)[O-])/C=C\3/C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)[O-])C.[Na+].[Na+]

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