2-[[3-(2-carboxyethyl)-2-(8-phenyloctyl)phenyl]sulfanylmethyl]benzoic acid

Systemtic Name: 2-[[3-(2-carboxyethyl)-2-(8-phenyloctyl)phenyl]sulfanylmethyl]benzoic acid Openeye Name: 2-[[3-(2-carboxyethyl)-2-(8-phenyloctyl)phenyl]sulfanylmethyl]benzoic acid CAS Name: 2-[[[3-(2-carboxyethyl)-2-(8-phenyloctyl)phenyl]thio]methyl]benzoic acid IUPAC Name: 2-[[3-(2-carboxyethyl)-2-(8-phenyloctyl)phenyl]sulfanylmethyl]benzoic acid Traditional Name: 2-[[[3-(2-carboxyethyl)-2-(8-phenyloctyl)phenyl]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=C(C=CC=C2SCC3=CC=CC=C3C(=O)O)CCC(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CCCCCCCCC2=C(C=CC=C2SCC3=CC=CC=C3C(=O)O)CCC(=O)O

InChI

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