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

Systemtic Name: 3-[(3E,5E)-2-(2-carboxyethylsulfanyl)-1-oxidanyl-undeca-3,5-dienyl]benzoic acid Openeye Name: 3-[(3E,5E)-2-(2-carboxyethylsulfanyl)-1-hydroxy-undeca-3,5-dienyl]benzoic acid CAS Name: 3-[(3E,5E)-2-(2-carboxyethylthio)-1-hydroxyundeca-3,5-dienyl]benzoic acid IUPAC Name: 3-[(3E,5E)-2-(2-carboxyethylsulfanyl)-1-hydroxyundeca-3,5-dienyl]benzoic acid Traditional Name: 3-[(3E,5E)-2-(2-carboxyethylthio)-1-hydroxy-undeca-3,5-dienyl]benzoic acid Formula: C21H28O5S MolecularWeight: 392.50902

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC=CC=CC(C(C1=CC=CC(=C1)C(=O)O)O)SCCC(=O)O

Isomeric SMILES

CCCCC/C=C/C=C/C(C(C1=CC=CC(=C1)C(=O)O)O)SCCC(=O)O

InChI

InChI=1S/C21H28O5S/c1-2-3-4-5-6-7-8-12-18(27-14-13-19(22)23)20(24)16-10-9-11-17(15-16)21(25)26/h6-12,15,18,20,24H,2-5,13-14H2,1H3,(H,22,23)(H,25,26)/b7-6+,12-8+