3-nitrobenzenesulfonate; phenyl 2-pyridin-1-ium-1-ylethanoate

Systemtic Name: 3-nitrobenzenesulfonate; phenyl 2-pyridin-1-ium-1-ylethanoate Openeye Name: 3-nitrobenzenesulfonate; phenyl 2-pyridin-1-ium-1-ylacetate CAS Name: 3-nitrobenzenesulfonate; 2-(1-pyridin-1-iumyl)acetic acid phenyl ester IUPAC Name: 3-nitrobenzenesulfonate; phenyl 2-pyridin-1-ium-1-ylacetate Traditional Name: 3-nitrobesylate; 2-pyridin-1-ium-1-ylacetic acid phenyl ester Formula: C19H16N2O7S MolecularWeight: 416.40454

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H12NO2.C6H5NO5S/c15-13(11-14-9-5-2-6-10-14)16-12-7-3-1-4-8-12;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-10H,11H2;1-4H,(H,10,11,12)/q+1;/p-1