3-[[5-dodecoxy-6-[(E)-3-oxidanyl-3-oxidanylidene-prop-1-enyl]pyridin-2-yl]methylsulfanyl]benzoic acid

Systemtic Name: 3-[[5-dodecoxy-6-[(E)-3-oxidanyl-3-oxidanylidene-prop-1-enyl]pyridin-2-yl]methylsulfanyl]benzoic acid Openeye Name: 3-[[5-dodecoxy-6-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-2-pyridyl]methylsulfanyl]benzoic acid CAS Name: 3-[[5-dodecoxy-6-[(E)-3-hydroxy-3-oxoprop-1-enyl]-2-pyridinyl]methylthio]benzoic acid IUPAC Name: 3-[[5-dodecoxy-6-[(E)-3-hydroxy-3-oxoprop-1-enyl]pyridin-2-yl]methylsulfanyl]benzoic acid Traditional Name: 3-[[6-[(E)-3-hydroxy-3-keto-prop-1-enyl]-5-lauryloxy-2-pyridyl]methylthio]benzoic acid Formula: C28H37NO5S MolecularWeight: 499.66208

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOC1=C(N=C(C=C1)CSC2=CC=CC(=C2)C(=O)O)C=CC(=O)O

Isomeric SMILES

CCCCCCCCCCCCOC1=C(N=C(C=C1)CSC2=CC=CC(=C2)C(=O)O)/C=C/C(=O)O

InChI

InChI=1S/C28H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-19-34-26-17-15-23(29-25(26)16-18-27(30)31)21-35-24-14-12-13-22(20-24)28(32)33/h12-18,20H,2-11,19,21H2,1H3,(H,30,31)(H,32,33)/b18-16+