methyl 2-pyridin-1-ium-1-ylpropanoate; 3-nitrobenzenesulfonate

Systemtic Name: methyl 2-pyridin-1-ium-1-ylpropanoate; 3-nitrobenzenesulfonate Openeye Name: methyl 2-pyridin-1-ium-1-ylpropanoate; 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonate; 2-(1-pyridin-1-iumyl)propanoic acid methyl ester IUPAC Name: methyl 2-pyridin-1-ium-1-ylpropanoate; 3-nitrobenzenesulfonate Traditional Name: 3-nitrobesylate; 2-pyridin-1-ium-1-ylpropionic acid methyl ester Formula: C15H16N2O7S MolecularWeight: 368.36174

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OC)[N+]1=CC=CC=C1.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)OC)[N+]1=CC=CC=C1.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C9H12NO2.C6H5NO5S/c1-8(9(11)12-2)10-6-4-3-5-7-10;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h3-8H,1-2H3;1-4H,(H,10,11,12)/q+1;/p-1