dimethyl 5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzene-1,3-dicarboxylate CAS Name: 5-[[4-[(2-fluorophenyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzene-1,3-dicarboxylate Traditional Name: 5-[4-(2-fluorobenzyl)piperazin-4-ium-1-yl]sulfonylbenzene-1,3-dicarboxylic acid dimethyl ester Formula: C21H24FN2O6S+ MolecularWeight: 451.488463

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC=C3F)C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC=C3F)C(=O)OC

InChI

InChI=1S/C21H23FN2O6S/c1-29-20(25)16-11-17(21(26)30-2)13-18(12-16)31(27,28)24-9-7-23(8-10-24)14-15-5-3-4-6-19(15)22/h3-6,11-13H,7-10,14H2,1-2H3/p+1