[3-(2-carbamimidoylsulfanylethoxy)-5-methyl-phenyl] benzenesulfonate hydroiodide

Systemtic Name: [3-(2-carbamimidoylsulfanylethoxy)-5-methyl-phenyl] benzenesulfonate hydroiodide Openeye Name: [3-(2-carbamimidoylsulfanylethoxy)-5-methyl-phenyl] benzenesulfonate hydroiodide CAS Name: benzenesulfonic acid [3-[2-(carbamimidoylthio)ethoxy]-5-methylphenyl] ester hydroiodide IUPAC Name: [3-(2-carbamimidoylsulfanylethoxy)-5-methylphenyl] benzenesulfonate hydroiodide Traditional Name: benzenesulfonic acid [3-[2-(amidinothio)ethoxy]-5-methyl-phenyl] ester hydroiodide Formula: C16H19IN2O4S2 MolecularWeight: 494.36753

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2)OCCSC(=N)N.I

Isomeric SMILES

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2)OCCSC(=N)N.I

InChI

InChI=1S/C16H18N2O4S2.HI/c1-12-9-13(21-7-8-23-16(17)18)11-14(10-12)22-24(19,20)15-5-3-2-4-6-15;/h2-6,9-11H,7-8H2,1H3,(H3,17,18);1H