2-[2-[2-[4-(2,2-dimethyl-3-sulfanyl-propanoyl)phenoxy]ethyl]-1,3-bis(oxidanylidene)isoindol-2-ium-2-yl]ethanoate

Systemtic Name: 2-[2-[2-[4-(2,2-dimethyl-3-sulfanyl-propanoyl)phenoxy]ethyl]-1,3-bis(oxidanylidene)isoindol-2-ium-2-yl]ethanoate Openeye Name: 2-[2-[2-[4-(2,2-dimethyl-3-sulfanyl-propanoyl)phenoxy]ethyl]-1,3-dioxo-isoindolin-2-ium-2-yl]acetate CAS Name: 2-[2-[2-[4-(3-mercapto-2,2-dimethyl-1-oxopropyl)phenoxy]ethyl]-1,3-dioxo-2-isoindol-2-iumyl]acetate IUPAC Name: 2-[2-[2-[4-(2,2-dimethyl-3-sulfanylpropanoyl)phenoxy]ethyl]-1,3-dioxoisoindol-2-ium-2-yl]acetate Traditional Name: 2-[1,3-diketo-2-[2-[4-(3-mercapto-2,2-dimethyl-propanoyl)phenoxy]ethyl]isoindolin-2-ium-2-yl]acetate Formula: C23H23NO6S MolecularWeight: 441.49682

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CS)C(=O)C1=CC=C(C=C1)OCC[N+]2(C(=O)C3=CC=CC=C3C2=O)CC(=O)[O-]

Isomeric SMILES

CC(C)(CS)C(=O)C1=CC=C(C=C1)OCC[N+]2(C(=O)C3=CC=CC=C3C2=O)CC(=O)[O-]

InChI

InChI=1S/C23H23NO6S/c1-23(2,14-31)20(27)15-7-9-16(10-8-15)30-12-11-24(13-19(25)26)21(28)17-5-3-4-6-18(17)22(24)29/h3-10H,11-14H2,1-2H3,(H-,25,26,31)