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

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

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Descriptors Computed from Structure

Canonical SMILES:

COC(C(C1=CC=CC=C1CCCCCCCCC2=CC=CC=C2)SC3=CC=C(C=C3)C(=O)O)C(=O)O

Isomeric SMILES

COC(C(C1=CC=CC=C1CCCCCCCCC2=CC=CC=C2)SC3=CC=C(C=C3)C(=O)O)C(=O)O

InChI

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