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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)

HCID 174368
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Basic information

CAS
84434-48-0
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.[Na+].[Na+]
InChIKey
DQMIYGIPQKQVIH-UHFFFAOYSA-L
Molecular formula
C21H16N4Na2O8S2
Average molar mass
562.5 g/mol
Monoisotopic mass
562.02049439

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]-, sodium salt (1:2)
IUPAC
disodium;4-[5-methyl-4-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate

Names & synonyms

DTXSID70890273RefChem:564501DTXCID401079210Benzenesulfonic 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 saltNS00090229

Database identifiers

CAS
84434-48-0
PubChem CID
174368

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

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]-, sodium salt (1:2): INACTIVE

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Compound notes

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