[3-(3-carbamimidoylsulfanylpropoxy)-5-methyl-phenyl] benzenesulfonate hydroiodide

Systemtic Name: [3-(3-carbamimidoylsulfanylpropoxy)-5-methyl-phenyl] benzenesulfonate hydroiodide Openeye Name: [3-(3-carbamimidoylsulfanylpropoxy)-5-methyl-phenyl] benzenesulfonate hydroiodide CAS Name: benzenesulfonic acid [3-[3-(carbamimidoylthio)propoxy]-5-methylphenyl] ester hydroiodide IUPAC Name: [3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] benzenesulfonate hydroiodide Traditional Name: benzenesulfonic acid [3-[3-(amidinothio)propoxy]-5-methyl-phenyl] ester hydroiodide Formula: C17H21IN2O4S2 MolecularWeight: 508.39411

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H20N2O4S2.HI/c1-13-10-14(22-8-5-9-24-17(18)19)12-15(11-13)23-25(20,21)16-6-3-2-4-7-16;/h2-4,6-7,10-12H,5,8-9H2,1H3,(H3,18,19);1H