4-methylbenzenesulfonate; [(3S)-pyrrolidin-1-ium-3-yl] benzoate

Systemtic Name: 4-methylbenzenesulfonate; [(3S)-pyrrolidin-1-ium-3-yl] benzoate Openeye Name: 4-methylbenzenesulfonate; [(3S)-pyrrolidin-1-ium-3-yl] benzoate CAS Name: benzoic acid [(3S)-3-pyrrolidin-1-iumyl] ester; 4-methylbenzenesulfonate IUPAC Name: 4-methylbenzenesulfonate; [(3S)-pyrrolidin-1-ium-3-yl] benzoate Traditional Name: benzoic acid [(3S)-pyrrolidin-1-ium-3-yl] ester tosylate Formula: C18H21NO5S MolecularWeight: 363.42804

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C[NH2+]CC1OC(=O)C2=CC=CC=C2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C[NH2+]C[C@H]1OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C11H13NO2.C7H8O3S/c13-11(9-4-2-1-3-5-9)14-10-6-7-12-8-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,10,12H,6-8H2;2-5H,1H3,(H,8,9,10)/t10-;/m0./s1