[3-[3-(2-azanyl-1,3-thiazol-3-ium-3-yl)propoxy]-5-methyl-phenyl] 2-fluoranylbenzenesulfonate iodide

Systemtic Name: [3-[3-(2-azanyl-1,3-thiazol-3-ium-3-yl)propoxy]-5-methyl-phenyl] 2-fluoranylbenzenesulfonate iodide Openeye Name: [3-[3-(2-aminothiazol-3-ium-3-yl)propoxy]-5-methyl-phenyl] 2-fluorobenzenesulfonate iodide CAS Name: 2-fluorobenzenesulfonic acid [3-[3-(2-amino-3-thiazol-3-iumyl)propoxy]-5-methylphenyl] ester iodide IUPAC Name: [3-[3-(2-amino-1,3-thiazol-3-ium-3-yl)propoxy]-5-methylphenyl] 2-fluorobenzenesulfonate iodide Traditional Name: 2-fluorobenzenesulfonic acid [3-[3-(2-aminothiazol-3-ium-3-yl)propoxy]-5-methyl-phenyl] ester iodide Formula: C19H20FIN2O4S2 MolecularWeight: 550.405973

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2F)OCCC[N+]3=C(SC=C3)N.[I-]

Isomeric SMILES

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2F)OCCC[N+]3=C(SC=C3)N.[I-]

InChI

InChI=1S/C19H19FN2O4S2.HI/c1-14-11-15(25-9-4-7-22-8-10-27-19(22)21)13-16(12-14)26-28(23,24)18-6-3-2-5-17(18)20;/h2-3,5-6,8,10-13,21H,4,7,9H2,1H3;1H