2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methylsulfanyl]benzoic acid

Systemtic Name: 2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methylsulfanyl]benzoic acid Openeye Name: 2-[[3-[6-(1-methyl-1-methylsulfonyl-ethyl)-8-quinolyl]phenyl]methylsulfanyl]benzoic acid CAS Name: 2-[[3-[6-(2-methylsulfonylpropan-2-yl)-8-quinolinyl]phenyl]methylthio]benzoic acid IUPAC Name: 2-[[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methylsulfanyl]benzoic acid Traditional Name: 2-[[3-[6-(1-mesyl-1-methyl-ethyl)-8-quinolyl]benzyl]thio]benzoic acid Formula: C27H25NO4S2 MolecularWeight: 491.6217

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C1=CC(=C2C(=C1)C=CC=N2)C3=CC(=CC=C3)CSC4=CC=CC=C4C(=O)O)S(=O)(=O)C

Isomeric SMILES

CC(C)(C1=CC(=C2C(=C1)C=CC=N2)C3=CC(=CC=C3)CSC4=CC=CC=C4C(=O)O)S(=O)(=O)C

InChI

InChI=1S/C27H25NO4S2/c1-27(2,34(3,31)32)21-15-20-10-7-13-28-25(20)23(16-21)19-9-6-8-18(14-19)17-33-24-12-5-4-11-22(24)26(29)30/h4-16H,17H2,1-3H3,(H,29,30)