dimethyl 3-(2-oxidanylethanoyl)-3H-indolizin-4-ium-1,2-dicarboxylate; 4-methylbenzenesulfonate

Systemtic Name: dimethyl 3-(2-oxidanylethanoyl)-3H-indolizin-4-ium-1,2-dicarboxylate; 4-methylbenzenesulfonate Openeye Name: dimethyl 3-(2-hydroxyacetyl)-3H-indolizin-4-ium-1,2-dicarboxylate; 4-methylbenzenesulfonate CAS Name: 3-(2-hydroxy-1-oxoethyl)-3H-indolizin-4-ium-1,2-dicarboxylic acid dimethyl ester; 4-methylbenzenesulfonate IUPAC Name: dimethyl 3-(2-hydroxyacetyl)-3H-indolizin-4-ium-1,2-dicarboxylate; 4-methylbenzenesulfonate Traditional Name: 3-glycoloyl-3H-indolizin-4-ium-1,2-dicarboxylic acid dimethyl ester tosylate Formula: C21H21NO9S MolecularWeight: 463.45774

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].COC(=O)C1=C(C2=CC=CC=[N+]2C1C(=O)CO)C(=O)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].COC(=O)C1=C(C2=CC=CC=[N+]2C1C(=O)CO)C(=O)OC

InChI

InChI=1S/C14H14NO6.C7H8O3S/c1-20-13(18)10-8-5-3-4-6-15(8)12(9(17)7-16)11(10)14(19)21-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,12,16H,7H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1