(4-chloranyl-3-nitro-phenyl) 1-methylpyridin-1-ium-4-carboxylate; 4-methylbenzenesulfonate

Systemtic Name: (4-chloranyl-3-nitro-phenyl) 1-methylpyridin-1-ium-4-carboxylate; 4-methylbenzenesulfonate Openeye Name: (4-chloro-3-nitro-phenyl) 1-methylpyridin-1-ium-4-carboxylate; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 1-methyl-4-pyridin-1-iumcarboxylic acid (4-chloro-3-nitrophenyl) ester IUPAC Name: (4-chloro-3-nitrophenyl) 1-methylpyridin-1-ium-4-carboxylate; 4-methylbenzenesulfonate Traditional Name: 1-methylpyridin-1-ium-4-carboxylic acid (4-chloro-3-nitro-phenyl) ester tosylate Formula: C20H17ClN2O7S MolecularWeight: 464.87618

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)Cl)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)Cl)[N+](=O)[O-]

InChI

InChI=1S/C13H10ClN2O4.C7H8O3S/c1-15-6-4-9(5-7-15)13(17)20-10-2-3-11(14)12(8-10)16(18)19;1-6-2-4-7(5-3-6)11(8,9)10/h2-8H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1