4-methylbenzenesulfonate; 4-[(E)-2-pyridin-1-ium-1-ylethenyl]benzaldehyde

Systemtic Name: 4-methylbenzenesulfonate; 4-[(E)-2-pyridin-1-ium-1-ylethenyl]benzaldehyde Openeye Name: 4-methylbenzenesulfonate; 4-[(E)-2-pyridin-1-ium-1-ylvinyl]benzaldehyde CAS Name: 4-methylbenzenesulfonate; 4-[(E)-2-(1-pyridin-1-iumyl)ethenyl]benzaldehyde IUPAC Name: 4-methylbenzenesulfonate; 4-[(E)-2-pyridin-1-ium-1-ylethenyl]benzaldehyde Traditional Name: 4-[(E)-2-pyridin-1-ium-1-ylvinyl]benzaldehyde tosylate Formula: C21H19NO4S MolecularWeight: 381.44486

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=[N+](C=C1)C=CC2=CC=C(C=C2)C=O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=[N+](C=C1)/C=C/C2=CC=C(C=C2)C=O

InChI

InChI=1S/C14H12NO.C7H8O3S/c16-12-14-6-4-13(5-7-14)8-11-15-9-2-1-3-10-15;1-6-2-4-7(5-3-6)11(8,9)10/h1-12H;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b11-8+;