[3-(3-carbamimidoylsulfanylpropoxy)-5-methyl-phenyl] 2-chloranylbenzenesulfonate

Systemtic Name: [3-(3-carbamimidoylsulfanylpropoxy)-5-methyl-phenyl] 2-chloranylbenzenesulfonate Openeye Name: [3-(3-carbamimidoylsulfanylpropoxy)-5-methyl-phenyl] 2-chlorobenzenesulfonate CAS Name: 2-chlorobenzenesulfonic acid [3-[3-(carbamimidoylthio)propoxy]-5-methylphenyl] ester IUPAC Name: [3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate Traditional Name: 2-chlorobenzenesulfonic acid [3-[3-(amidinothio)propoxy]-5-methyl-phenyl] ester Formula: C17H19ClN2O4S2 MolecularWeight: 414.92676

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2Cl)OCCCSC(=N)N

Isomeric SMILES

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2Cl)OCCCSC(=N)N

InChI

InChI=1S/C17H19ClN2O4S2/c1-12-9-13(23-7-4-8-25-17(19)20)11-14(10-12)24-26(21,22)16-6-3-2-5-15(16)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H3,19,20)