3-nitrobenzenesulfonate; 2-pyridin-1-ium-1-ylethyl 4-chloranylbenzoate

Systemtic Name: 3-nitrobenzenesulfonate; 2-pyridin-1-ium-1-ylethyl 4-chloranylbenzoate Openeye Name: 3-nitrobenzenesulfonate; 2-pyridin-1-ium-1-ylethyl 4-chlorobenzoate CAS Name: 4-chlorobenzoic acid 2-(1-pyridin-1-iumyl)ethyl ester; 3-nitrobenzenesulfonate IUPAC Name: 3-nitrobenzenesulfonate; 2-pyridin-1-ium-1-ylethyl 4-chlorobenzoate Traditional Name: 4-chlorobenzoic acid 2-pyridin-1-ium-1-ylethyl ester; 3-nitrobesylate Formula: C20H17ClN2O7S MolecularWeight: 464.87618

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[N+](C=C1)CCOC(=O)C2=CC=C(C=C2)Cl.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC=[N+](C=C1)CCOC(=O)C2=CC=C(C=C2)Cl.C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C14H13ClNO2.C6H5NO5S/c15-13-6-4-12(5-7-13)14(17)18-11-10-16-8-2-1-3-9-16;8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-9H,10-11H2;1-4H,(H,10,11,12)/q+1;/p-1