trisodium 5-[2-[3-methyl-5-oxidanylidene-4-[(2-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]-4-sulfonato-phenyl]sulfonyl-2-oxidanyl-benzoate

Systemtic Name: trisodium 5-[2-[3-methyl-5-oxidanylidene-4-[(2-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]-4-sulfonato-phenyl]sulfonyl-2-oxidanyl-benzoate Openeye Name: trisodium 2-hydroxy-5-[2-[3-methyl-5-oxo-4-(2-sulfonatophenyl)azo-4H-pyrazol-1-yl]-4-sulfonato-phenyl]sulfonyl-benzoate CAS Name: trisodium 2-hydroxy-5-[2-[3-methyl-5-oxo-4-(2-sulfonatophenyl)azo-4H-pyrazol-1-yl]-4-sulfonatophenyl]sulfonylbenzoate IUPAC Name: trisodium 2-hydroxy-5-[2-[3-methyl-5-oxo-4-[(2-sulfonatophenyl)diazenyl]-4H-pyrazol-1-yl]-4-sulfonatophenyl]sulfonylbenzoate Traditional Name: trisodium 2-hydroxy-5-[2-[5-keto-3-methyl-4-(2-sulfonatophenyl)azo-2-pyrazolin-1-yl]-4-sulfonato-phenyl]sulfonyl-benzoate Formula: C23H15N4Na3O12S3 MolecularWeight: 704.54911

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1N=NC2=CC=CC=C2S(=O)(=O)[O-])C3=C(C=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)C4=CC(=C(C=C4)O)C(=O)[O-].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=NN(C(=O)C1N=NC2=CC=CC=C2S(=O)(=O)[O-])C3=C(C=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)C4=CC(=C(C=C4)O)C(=O)[O-].[Na+].[Na+].[Na+]

InChI

InChI=1S/C23H18N4O12S3.3Na/c1-12-21(25-24-16-4-2-3-5-19(16)42(37,38)39)22(29)27(26-12)17-11-14(41(34,35)36)7-9-20(17)40(32,33)13-6-8-18(28)15(10-13)23(30)31;;;/h2-11,21,28H,1H3,(H,30,31)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3