6408-78-2 Purity
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Specification
The PubChem CID of Acid Yellow 117 is 75409776.
The molecular formula of Acid Yellow 117 is C39H30N8Na2O8S2.
The synonyms of Acid Yellow 117 are WeakacidflavineG disodium and 4-[3-methyl-4-[[4-[[4-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-phenylmethyl]phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate.
The molecular weight of Acid Yellow 117 is 848.8 g/mol.
Acid Yellow 117 was created on 2014-07-12.
Acid Yellow 117 was last modified on 2023-12-23.
The IUPAC name of Acid Yellow 117 is disodium;4-[3-methyl-4-[[4-[[4-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-phenylmethyl]phenyl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonate.
The InChI of Acid Yellow 117 is InChI=1S/C39H32N8O8S2.2Na/c1-24-36(38(48)46(44-24)31-16-20-33(21-17-31)56(50,51)52)42-40-29-12-8-27(9-13-29)35(26-6-4-3-5-7-26)28-10-14-30(15-11-28)41-43-37-25(2)45-47(39(37)49)32-18-22-34(23-19-32)57(53,54)55;;/h3-23,35-37H,1-2H3,(H,50,51,52)(H,53,54,55);;/q;2*+1/p-2.
The InChIKey of Acid Yellow 117 is OUHCDUPQRPAOCX-UHFFFAOYSA-L.
The canonical SMILES of Acid Yellow 117 is CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(C3=CC=CC=C3)C4=CC=C(C=C4)N=NC5C(=NN(C5=O)C6=CC=C(C=C6)S(=O)(=O)[O-])C)C7=CC=C(C=C7)S(=O)(=O)[O-].[Na+].[Na+].
Acid Yellow 117 has a molecular weight of 848.8 g/mol.
The CAS number of Acid Yellow 117 is 6459-70-7.
The EC number of Acid Yellow 117 is 613-629-6.
Acid Yellow 117 has 14 hydrogen bond acceptors.
Acid Yellow 117 has 9 rotatable bonds.