4-[[2-oxidanylidene-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[2-oxidanylidene-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[2-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[2-oxo-1-[(4-phenoxyphenyl)methyl]-1-pyrrolidin-1-iumyl]thio]methyl]benzoic acid IUPAC Name: 4-[[2-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[2-keto-1-(4-phenoxybenzyl)pyrrolidin-1-ium-1-yl]thio]methyl]benzoic acid Formula: C25H24NO4S+ MolecularWeight: 434.52736

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=O)[N+](C1)(CC2=CC=C(C=C2)OC3=CC=CC=C3)SCC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1CC(=O)[N+](C1)(CC2=CC=C(C=C2)OC3=CC=CC=C3)SCC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C25H23NO4S/c27-24-7-4-16-26(24,31-18-20-8-12-21(13-9-20)25(28)29)17-19-10-14-23(15-11-19)30-22-5-2-1-3-6-22/h1-3,5-6,8-15H,4,7,16-18H2/p+1