4-methylbenzenesulfonate; methyl pyridin-1-ium-3-carboxylate

Systemtic Name: 4-methylbenzenesulfonate; methyl pyridin-1-ium-3-carboxylate Openeye Name: 4-methylbenzenesulfonate; methyl pyridin-1-ium-3-carboxylate CAS Name: 4-methylbenzenesulfonate; 3-pyridin-1-iumcarboxylic acid methyl ester IUPAC Name: 4-methylbenzenesulfonate; methyl pyridin-1-ium-3-carboxylate Traditional Name: pyridin-1-ium-3-carboxylic acid methyl ester tosylate Formula: C14H15NO5S MolecularWeight: 309.3376

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].COC(=O)C1=C[NH+]=CC=C1

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].COC(=O)C1=C[NH+]=CC=C1

InChI

InChI=1S/C7H7NO2.C7H8O3S/c1-10-7(9)6-3-2-4-8-5-6;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3;2-5H,1H3,(H,8,9,10)