(2E)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one; 4-methylbenzenesulfonic acid

Systemtic Name: (2E)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one; 4-methylbenzenesulfonic acid Openeye Name: (2E)-5,6-dimethoxy-2-(4-pyridylmethylene)indan-1-one; 4-methylbenzenesulfonic acid CAS Name: (2E)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one; 4-methylbenzenesulfonic acid IUPAC Name: (2E)-5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one; 4-methylbenzenesulfonic acid Traditional Name: (2E)-5,6-dimethoxy-2-(4-pyridylmethylene)indan-1-one; tosylic acid Formula: C24H23NO6S MolecularWeight: 453.50752

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.COC1=C(C=C2C(=C1)CC(=CC3=CC=NC=C3)C2=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.COC1=C(C=C2C(=C1)C/C(=C\C3=CC=NC=C3)/C2=O)OC

InChI

InChI=1S/C17H15NO3.C7H8O3S/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9-10H,8H2,1-2H3;2-5H,1H3,(H,8,9,10)/b13-7+;