4-methylbenzenesulfonate; (Z)-1-oxidanyl-3-oxidanylidene-1-pyridin-4-yl-but-1-ene-2-diazonium

Systemtic Name: 4-methylbenzenesulfonate; (Z)-1-oxidanyl-3-oxidanylidene-1-pyridin-4-yl-but-1-ene-2-diazonium Openeye Name: (Z)-1-hydroxy-3-oxo-1-(4-pyridyl)but-1-ene-2-diazonium; 4-methylbenzenesulfonate CAS Name: (Z)-1-hydroxy-3-oxo-1-pyridin-4-yl-1-butene-2-diazonium; 4-methylbenzenesulfonate IUPAC Name: (Z)-1-hydroxy-3-oxo-1-pyridin-4-ylbut-1-ene-2-diazonium; 4-methylbenzenesulfonate Traditional Name: (Z)-1-hydroxy-3-keto-1-(4-pyridyl)but-1-ene-2-diazonium tosylate Formula: C16H15N3O5S MolecularWeight: 361.3724

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(=O)C(=C(C1=CC=NC=C1)O)[N+]#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(=O)/C(=C(\C1=CC=NC=C1)/O)/[N+]#N

InChI

InChI=1S/C9H7N3O2.C7H8O3S/c1-6(13)8(12-10)9(14)7-2-4-11-5-3-7;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3;2-5H,1H3,(H,8,9,10)