ethyl 4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[(2-fluorophenyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-(2-fluorobenzyl)piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C20H24FN2O4S+ MolecularWeight: 407.478963

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23FN2O4S/c1-2-27-20(24)16-7-9-18(10-8-16)28(25,26)23-13-11-22(12-14-23)15-17-5-3-4-6-19(17)21/h3-10H,2,11-15H2,1H3/p+1