4-methylbenzenesulfonate; (3-nitrophenyl) 1-methylpyridin-1-ium-4-carboxylate

Systemtic Name: 4-methylbenzenesulfonate; (3-nitrophenyl) 1-methylpyridin-1-ium-4-carboxylate Openeye Name: 4-methylbenzenesulfonate; (3-nitrophenyl) 1-methylpyridin-1-ium-4-carboxylate CAS Name: 4-methylbenzenesulfonate; 1-methyl-4-pyridin-1-iumcarboxylic acid (3-nitrophenyl) ester IUPAC Name: 4-methylbenzenesulfonate; (3-nitrophenyl) 1-methylpyridin-1-ium-4-carboxylate Traditional Name: 1-methylpyridin-1-ium-4-carboxylic acid (3-nitrophenyl) ester tosylate Formula: C20H18N2O7S MolecularWeight: 430.43112

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H11N2O4.C7H8O3S/c1-14-7-5-10(6-8-14)13(16)19-12-4-2-3-11(9-12)15(17)18;1-6-2-4-7(5-3-6)11(8,9)10/h2-9H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1