[3-methyl-3-(4-methylsulfanylphenoxy)-1-(1-oxidanidylpyridin-1-ium-2-yl)butan-2-yl] methanesulfonate

Systemtic Name: [3-methyl-3-(4-methylsulfanylphenoxy)-1-(1-oxidanidylpyridin-1-ium-2-yl)butan-2-yl] methanesulfonate Openeye Name: [2-methyl-2-(4-methylsulfanylphenoxy)-1-[(1-oxidopyridin-1-ium-2-yl)methyl]propyl] methanesulfonate CAS Name: methanesulfonic acid [3-methyl-3-[4-(methylthio)phenoxy]-1-(1-oxido-2-pyridin-1-iumyl)butan-2-yl] ester IUPAC Name: [3-methyl-3-(4-methylsulfanylphenoxy)-1-(1-oxidopyridin-1-ium-2-yl)butan-2-yl] methanesulfonate Traditional Name: methanesulfonic acid [2-methyl-2-[4-(methylthio)phenoxy]-1-[(1-oxidopyridin-1-ium-2-yl)methyl]propyl] ester Formula: C18H23NO5S2 MolecularWeight: 397.50892

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(CC1=CC=CC=[N+]1[O-])OS(=O)(=O)C)OC2=CC=C(C=C2)SC

Isomeric SMILES

CC(C)(C(CC1=CC=CC=[N+]1[O-])OS(=O)(=O)C)OC2=CC=C(C=C2)SC

InChI

InChI=1S/C18H23NO5S2/c1-18(2,23-15-8-10-16(25-3)11-9-15)17(24-26(4,21)22)13-14-7-5-6-12-19(14)20/h5-12,17H,13H2,1-4H3