2-[[1-oxidanyl-1-oxidanylidene-3-[2-(8-phenyloctyl)phenyl]propan-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 2-[[1-oxidanyl-1-oxidanylidene-3-[2-(8-phenyloctyl)phenyl]propan-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 2-[[2-hydroxy-2-oxo-1-[[2-(8-phenyloctyl)phenyl]methyl]ethyl]sulfanylmethyl]benzoic acid CAS Name: 2-[[[1-hydroxy-1-oxo-3-[2-(8-phenyloctyl)phenyl]propan-2-yl]thio]methyl]benzoic acid IUPAC Name: 2-[[1-hydroxy-1-oxo-3-[2-(8-phenyloctyl)phenyl]propan-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 2-[[[2-hydroxy-2-keto-1-[2-(8-phenyloctyl)benzyl]ethyl]thio]methyl]benzoic acid Formula: C31H36O4S MolecularWeight: 504.68014

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCCCCCCC2=CC=CC=C2CC(C(=O)O)SCC3=CC=CC=C3C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CCCCCCCCC2=CC=CC=C2CC(C(=O)O)SCC3=CC=CC=C3C(=O)O

InChI

InChI=1S/C31H36O4S/c32-30(33)28-21-13-12-20-27(28)23-36-29(31(34)35)22-26-19-11-10-18-25(26)17-9-4-2-1-3-6-14-24-15-7-5-8-16-24/h5,7-8,10-13,15-16,18-21,29H,1-4,6,9,14,17,22-23H2,(H,32,33)(H,34,35)