4-methylbenzenesulfonate; 1-[(E)-2-phenylethenyl]pyridin-1-ium-2,3-diol

Systemtic Name: 4-methylbenzenesulfonate; 1-[(E)-2-phenylethenyl]pyridin-1-ium-2,3-diol Openeye Name: 4-methylbenzenesulfonate; 1-[(E)-styryl]pyridin-1-ium-2,3-diol CAS Name: 4-methylbenzenesulfonate; 1-[(E)-2-phenylethenyl]pyridin-1-ium-2,3-diol IUPAC Name: 4-methylbenzenesulfonate; 1-[(E)-2-phenylethenyl]pyridin-1-ium-2,3-diol Traditional Name: 1-[(E)-styryl]pyridin-1-ium-2,3-diol tosylate Formula: C20H19NO5S MolecularWeight: 385.43356

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)C=C[N+]2=CC=CC(=C2O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)/C=C/[N+]2=CC=CC(=C2O)O

InChI

InChI=1S/C13H11NO2.C7H8O3S/c15-12-7-4-9-14(13(12)16)10-8-11-5-2-1-3-6-11;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H;2-5H,1H3,(H,8,9,10)/b10-8+;