sodium 3-[[(E)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]amino]benzenesulfonate

Systemtic Name: sodium 3-[[(E)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]amino]benzenesulfonate Openeye Name: sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]benzenesulfonate CAS Name: sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-1-oxoprop-2-enyl]amino]benzenesulfonate IUPAC Name: sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonate Traditional Name: sodium 3-[[(E)-2-cyano-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]amino]besylate Formula: C17H13N2NaO6S MolecularWeight: 396.34969

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C=C(C#N)C(=O)NC2=CC(=CC=C2)S(=O)(=O)[O-])O.[Na+]

Isomeric SMILES

COC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)NC2=CC(=CC=C2)S(=O)(=O)[O-])O.[Na+]

InChI

InChI=1S/C17H14N2O6S.Na/c1-25-16-8-11(5-6-15(16)20)7-12(10-18)17(21)19-13-3-2-4-14(9-13)26(22,23)24;/h2-9,20H,1H3,(H,19,21)(H,22,23,24);/q;+1/p-1/b12-7+;