3-[(E)-2-(2-carboxyethylsulfanyl)-1-oxidanyl-pentadec-3-enyl]benzoic acid

Systemtic Name: 3-[(E)-2-(2-carboxyethylsulfanyl)-1-oxidanyl-pentadec-3-enyl]benzoic acid Openeye Name: 3-[(E)-2-(2-carboxyethylsulfanyl)-1-hydroxy-pentadec-3-enyl]benzoic acid CAS Name: 3-[(E)-2-(2-carboxyethylthio)-1-hydroxypentadec-3-enyl]benzoic acid IUPAC Name: 3-[(E)-2-(2-carboxyethylsulfanyl)-1-hydroxypentadec-3-enyl]benzoic acid Traditional Name: 3-[(E)-2-(2-carboxyethylthio)-1-hydroxy-pentadec-3-enyl]benzoic acid Formula: C25H38O5S MolecularWeight: 450.63122

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H38O5S/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(31-18-17-23(26)27)24(28)20-14-13-15-21(19-20)25(29)30/h12-16,19,22,24,28H,2-11,17-18H2,1H3,(H,26,27)(H,29,30)/b16-12+