3-nitrobenzenesulfonate; 2-pyridin-1-ium-1-ylethyl ethanoate

Systemtic Name: 3-nitrobenzenesulfonate; 2-pyridin-1-ium-1-ylethyl ethanoate Openeye Name: 3-nitrobenzenesulfonate; 2-pyridin-1-ium-1-ylethyl acetate CAS Name: acetic acid 2-(1-pyridin-1-iumyl)ethyl ester; 3-nitrobenzenesulfonate IUPAC Name: 3-nitrobenzenesulfonate; 2-pyridin-1-ium-1-ylethyl acetate Traditional Name: acetic acid 2-pyridin-1-ium-1-ylethyl ester; 3-nitrobesylate Formula: C15H16N2O7S MolecularWeight: 368.36174

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C9H12NO2.C6H5NO5S/c1-9(11)12-8-7-10-5-3-2-4-6-10;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h2-6H,7-8H2,1H3;1-4H,(H,10,11,12)/q+1;/p-1