4-methylbenzenesulfonate; (3-methyl-4-nitro-phenyl) 1-methylpyridin-1-ium-4-carboxylate

Systemtic Name: 4-methylbenzenesulfonate; (3-methyl-4-nitro-phenyl) 1-methylpyridin-1-ium-4-carboxylate Openeye Name: 4-methylbenzenesulfonate; (3-methyl-4-nitro-phenyl) 1-methylpyridin-1-ium-4-carboxylate CAS Name: 4-methylbenzenesulfonate; 1-methyl-4-pyridin-1-iumcarboxylic acid (3-methyl-4-nitrophenyl) ester IUPAC Name: 4-methylbenzenesulfonate; (3-methyl-4-nitrophenyl) 1-methylpyridin-1-ium-4-carboxylate Traditional Name: 1-methylpyridin-1-ium-4-carboxylic acid (3-methyl-4-nitro-phenyl) ester tosylate Formula: C21H20N2O7S MolecularWeight: 444.4577

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H13N2O4.C7H8O3S/c1-10-9-12(3-4-13(10)16(18)19)20-14(17)11-5-7-15(2)8-6-11;1-6-2-4-7(5-3-6)11(8,9)10/h3-9H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1