ethyl 3-[(4-chloranylpyridin-1-ium-1-yl)methyl]benzoate; 4-methylbenzenesulfonate

Systemtic Name: ethyl 3-[(4-chloranylpyridin-1-ium-1-yl)methyl]benzoate; 4-methylbenzenesulfonate Openeye Name: ethyl 3-[(4-chloropyridin-1-ium-1-yl)methyl]benzoate; 4-methylbenzenesulfonate CAS Name: 3-[(4-chloro-1-pyridin-1-iumyl)methyl]benzoic acid ethyl ester; 4-methylbenzenesulfonate IUPAC Name: ethyl 3-[(4-chloropyridin-1-ium-1-yl)methyl]benzoate; 4-methylbenzenesulfonate Traditional Name: 3-[(4-chloropyridin-1-ium-1-yl)methyl]benzoic acid ethyl ester tosylate Formula: C22H22ClNO5S MolecularWeight: 447.93178

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)C[N+]2=CC=C(C=C2)Cl.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)C[N+]2=CC=C(C=C2)Cl.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C15H15ClNO2.C7H8O3S/c1-2-19-15(18)13-5-3-4-12(10-13)11-17-8-6-14(16)7-9-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-10H,2,11H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1