(4-bromanyl-2-fluoranyl-phenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate

Systemtic Name: (4-bromanyl-2-fluoranyl-phenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate Openeye Name: (4-bromo-2-fluoro-phenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate CAS Name: 3-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]benzoic acid (4-bromo-2-fluorophenyl) ester IUPAC Name: (4-bromo-2-fluorophenyl) 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoate Traditional Name: 3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzoic acid (4-bromo-2-fluoro-phenyl) ester Formula: C18H19BrFN2O4S+ MolecularWeight: 458.321863

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OC3=C(C=C(C=C3)Br)F

Isomeric SMILES

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OC3=C(C=C(C=C3)Br)F

InChI

InChI=1S/C18H18BrFN2O4S/c1-21-7-9-22(10-8-21)27(24,25)15-4-2-3-13(11-15)18(23)26-17-6-5-14(19)12-16(17)20/h2-6,11-12H,7-10H2,1H3/p+1