sodium 4-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzenesulfonate

Systemtic Name: sodium 4-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxidanylidene-pyrazol-1-yl]benzenesulfonate Openeye Name: sodium 4-[(4Z)-4-(1,3-benzodioxol-5-ylmethylene)-3-methyl-5-oxo-pyrazol-1-yl]benzenesulfonate CAS Name: sodium 4-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxo-1-pyrazolyl]benzenesulfonate IUPAC Name: sodium 4-[(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate Traditional Name: sodium 4-[(4Z)-5-keto-3-methyl-4-piperonylidene-2-pyrazolin-1-yl]besylate Formula: C18H13N2NaO6S MolecularWeight: 408.36039

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1=CC2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CC\1=NN(C(=O)/C1=C\C2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C18H14N2O6S.Na/c1-11-15(8-12-2-7-16-17(9-12)26-10-25-16)18(21)20(19-11)13-3-5-14(6-4-13)27(22,23)24;/h2-9H,10H2,1H3,(H,22,23,24);/q;+1/p-1/b15-8-;