phenyl 2-[4-[(5-fluoranyl-2-methoxy-phenyl)methyl]piperazine-1,4-diium-1-yl]ethanesulfonate

Systemtic Name: phenyl 2-[4-[(5-fluoranyl-2-methoxy-phenyl)methyl]piperazine-1,4-diium-1-yl]ethanesulfonate Openeye Name: phenyl 2-[4-[(5-fluoro-2-methoxy-phenyl)methyl]piperazine-1,4-diium-1-yl]ethanesulfonate CAS Name: 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1-piperazine-1,4-diiumyl]ethanesulfonic acid phenyl ester IUPAC Name: phenyl 2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanesulfonate Traditional Name: 2-[4-(5-fluoro-2-methoxy-benzyl)piperazine-1,4-diium-1-yl]ethanesulfonic acid phenyl ester Formula: C20H27FN2O4S+2 MolecularWeight: 410.502783

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)F)C[NH+]2CC[NH+](CC2)CCS(=O)(=O)OC3=CC=CC=C3

Isomeric SMILES

COC1=C(C=C(C=C1)F)C[NH+]2CC[NH+](CC2)CCS(=O)(=O)OC3=CC=CC=C3

InChI

InChI=1S/C20H25FN2O4S/c1-26-20-8-7-18(21)15-17(20)16-23-11-9-22(10-12-23)13-14-28(24,25)27-19-5-3-2-4-6-19/h2-8,15H,9-14,16H2,1H3/p+2