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

Systemtic Name: 3-nitrobenzenesulfonate; 2-pyridin-1-ium-1-ylethyl benzoate Openeye Name: 3-nitrobenzenesulfonate; 2-pyridin-1-ium-1-ylethyl benzoate CAS Name: benzoic acid 2-(1-pyridin-1-iumyl)ethyl ester; 3-nitrobenzenesulfonate IUPAC Name: 3-nitrobenzenesulfonate; 2-pyridin-1-ium-1-ylethyl benzoate Traditional Name: benzoic acid 2-pyridin-1-ium-1-ylethyl ester; 3-nitrobesylate Formula: C20H18N2O7S MolecularWeight: 430.43112

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)OCC[N+]2=CC=CC=C2.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)C(=O)OCC[N+]2=CC=CC=C2.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C14H14NO2.C6H5NO5S/c16-14(13-7-3-1-4-8-13)17-12-11-15-9-5-2-6-10-15;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-10H,11-12H2;1-4H,(H,10,11,12)/q+1;/p-1