4-methylbenzenesulfonate; 1-[(3-nitrophenyl)methyl]pyridin-1-ium

Systemtic Name: 4-methylbenzenesulfonate; 1-[(3-nitrophenyl)methyl]pyridin-1-ium Openeye Name: 4-methylbenzenesulfonate; 1-[(3-nitrophenyl)methyl]pyridin-1-ium CAS Name: 4-methylbenzenesulfonate; 1-[(3-nitrophenyl)methyl]pyridin-1-ium IUPAC Name: 4-methylbenzenesulfonate; 1-[(3-nitrophenyl)methyl]pyridin-1-ium Traditional Name: 1-(3-nitrobenzyl)pyridin-1-ium tosylate Formula: C19H18N2O5S MolecularWeight: 386.42162

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=[N+](C=C1)CC2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=[N+](C=C1)CC2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C12H11N2O2.C7H8O3S/c15-14(16)12-6-4-5-11(9-12)10-13-7-2-1-3-8-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-9H,10H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1