disodium 2-methyl-5-[3-oxidanylidene-5-(phenylmethyl)-1H-pyrazol-2-yl]benzene-1,4-disulfonate

Systemtic Name: disodium 2-methyl-5-[3-oxidanylidene-5-(phenylmethyl)-1H-pyrazol-2-yl]benzene-1,4-disulfonate Openeye Name: disodium 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)-5-methyl-benzene-1,4-disulfonate CAS Name: disodium 2-methyl-5-[3-oxo-5-(phenylmethyl)-1H-pyrazol-2-yl]benzene-1,4-disulfonate IUPAC Name: disodium 2-(5-benzyl-3-oxo-1H-pyrazol-2-yl)-5-methylbenzene-1,4-disulfonate Traditional Name: disodium 2-(3-benzyl-5-keto-3-pyrazolin-1-yl)-5-methyl-benzene-1,4-disulfonate Formula: C17H14N2Na2O7S2 MolecularWeight: 468.4118

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1S(=O)(=O)[O-])N2C(=O)C=C(N2)CC3=CC=CC=C3)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CC1=CC(=C(C=C1S(=O)(=O)[O-])N2C(=O)C=C(N2)CC3=CC=CC=C3)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C17H16N2O7S2.2Na/c1-11-7-16(28(24,25)26)14(10-15(11)27(21,22)23)19-17(20)9-13(18-19)8-12-5-3-2-4-6-12;;/h2-7,9-10,18H,8H2,1H3,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2