3-[[7-(1-oxidanylnonyl)quinolin-2-yl]methylsulfanyl]benzoic acid

Systemtic Name: 3-[[7-(1-oxidanylnonyl)quinolin-2-yl]methylsulfanyl]benzoic acid Openeye Name: 3-[[7-(1-hydroxynonyl)-2-quinolyl]methylsulfanyl]benzoic acid CAS Name: 3-[[7-(1-hydroxynonyl)-2-quinolinyl]methylthio]benzoic acid IUPAC Name: 3-[[7-(1-hydroxynonyl)quinolin-2-yl]methylsulfanyl]benzoic acid Traditional Name: 3-[[7-(1-hydroxynonyl)-2-quinolyl]methylthio]benzoic acid Formula: C26H31NO3S MolecularWeight: 437.59424

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(C1=CC2=C(C=C1)C=CC(=N2)CSC3=CC=CC(=C3)C(=O)O)O

Isomeric SMILES

CCCCCCCCC(C1=CC2=C(C=C1)C=CC(=N2)CSC3=CC=CC(=C3)C(=O)O)O

InChI

InChI=1S/C26H31NO3S/c1-2-3-4-5-6-7-11-25(28)20-13-12-19-14-15-22(27-24(19)17-20)18-31-23-10-8-9-21(16-23)26(29)30/h8-10,12-17,25,28H,2-7,11,18H2,1H3,(H,29,30)