4-[2-methoxy-1-oxidanyl-1-oxidanylidene-3-[2-(8-phenyloctyl)phenyl]propan-2-yl]sulfanylbenzoic acid

Systemtic Name: 4-[2-methoxy-1-oxidanyl-1-oxidanylidene-3-[2-(8-phenyloctyl)phenyl]propan-2-yl]sulfanylbenzoic acid Openeye Name: 4-[2-hydroxy-1-methoxy-2-oxo-1-[[2-(8-phenyloctyl)phenyl]methyl]ethyl]sulfanylbenzoic acid CAS Name: 4-[[1-hydroxy-2-methoxy-1-oxo-3-[2-(8-phenyloctyl)phenyl]propan-2-yl]thio]benzoic acid IUPAC Name: 4-[1-hydroxy-2-methoxy-1-oxo-3-[2-(8-phenyloctyl)phenyl]propan-2-yl]sulfanylbenzoic acid Traditional Name: 4-[[2-hydroxy-2-keto-1-methoxy-1-[2-(8-phenyloctyl)benzyl]ethyl]thio]benzoic acid Formula: C31H36O5S MolecularWeight: 520.67954

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Descriptors Computed from Structure

Canonical SMILES:

COC(CC1=CC=CC=C1CCCCCCCCC2=CC=CC=C2)(C(=O)O)SC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

COC(CC1=CC=CC=C1CCCCCCCCC2=CC=CC=C2)(C(=O)O)SC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C31H36O5S/c1-36-31(30(34)35,37-28-21-19-26(20-22-28)29(32)33)23-27-18-12-11-17-25(27)16-10-5-3-2-4-7-13-24-14-8-6-9-15-24/h6,8-9,11-12,14-15,17-22H,2-5,7,10,13,16,23H2,1H3,(H,32,33)(H,34,35)