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

Systemtic Name: 2-[3-methoxy-2-oxidanyl-3-oxidanylidene-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylbenzoic acid Openeye Name: 2-[2-hydroxy-3-methoxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylbenzoic acid CAS Name: 2-[[2-hydroxy-3-methoxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]thio]benzoic acid IUPAC Name: 2-[2-hydroxy-3-methoxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylbenzoic acid Traditional Name: 2-[[2-hydroxy-3-keto-3-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(=O)C(C(C1=CC=CC=C1CCCCCCCCC2=CC=CC=C2)SC3=CC=CC=C3C(=O)O)O

Isomeric SMILES

COC(=O)C(C(C1=CC=CC=C1CCCCCCCCC2=CC=CC=C2)SC3=CC=CC=C3C(=O)O)O

InChI

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