2-[(3E,5E)-2-(2-carboxyethylsulfanyl)-1-oxidanyl-pentadeca-3,5-dienyl]benzoic acid

Systemtic Name: 2-[(3E,5E)-2-(2-carboxyethylsulfanyl)-1-oxidanyl-pentadeca-3,5-dienyl]benzoic acid Openeye Name: 2-[(3E,5E)-2-(2-carboxyethylsulfanyl)-1-hydroxy-pentadeca-3,5-dienyl]benzoic acid CAS Name: 2-[(3E,5E)-2-(2-carboxyethylthio)-1-hydroxypentadeca-3,5-dienyl]benzoic acid IUPAC Name: 2-[(3E,5E)-2-(2-carboxyethylsulfanyl)-1-hydroxypentadeca-3,5-dienyl]benzoic acid Traditional Name: 2-[(3E,5E)-2-(2-carboxyethylthio)-1-hydroxy-pentadeca-3,5-dienyl]benzoic acid Formula: C25H36O5S MolecularWeight: 448.61534

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC=CC=CC(C(C1=CC=CC=C1C(=O)O)O)SCCC(=O)O

Isomeric SMILES

CCCCCCCCC/C=C/C=C/C(C(C1=CC=CC=C1C(=O)O)O)SCCC(=O)O

InChI

InChI=1S/C25H36O5S/c1-2-3-4-5-6-7-8-9-10-11-12-17-22(31-19-18-23(26)27)24(28)20-15-13-14-16-21(20)25(29)30/h10-17,22,24,28H,2-9,18-19H2,1H3,(H,26,27)(H,29,30)/b11-10+,17-12+