disodium 2-[[3-methyl-5-oxidanylidene-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate

Systemtic Name: disodium 2-[[3-methyl-5-oxidanylidene-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate Openeye Name: disodium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]azo]benzoate CAS Name: disodium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]azo]benzoate IUPAC Name: disodium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate Traditional Name: disodium 2-[[5-keto-3-methyl-1-(4-sulfonatophenyl)-2-pyrazolin-4-yl]azo]benzoate Formula: C17H12N4Na2O6S MolecularWeight: 446.34492

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1N=NC2=CC=CC=C2C(=O)[O-])C3=CC=C(C=C3)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CC1=NN(C(=O)C1N=NC2=CC=CC=C2C(=O)[O-])C3=CC=C(C=C3)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C17H14N4O6S.2Na/c1-10-15(19-18-14-5-3-2-4-13(14)17(23)24)16(22)21(20-10)11-6-8-12(9-7-11)28(25,26)27;;/h2-9,15H,1H3,(H,23,24)(H,25,26,27);;/q;2*+1/p-2