4-(2-hexyl-4-methylsulfanyl-phenoxy)benzene-1,3-dicarboxylic acid

Systemtic Name: 4-(2-hexyl-4-methylsulfanyl-phenoxy)benzene-1,3-dicarboxylic acid Openeye Name: 4-(2-hexyl-4-methylsulfanyl-phenoxy)benzene-1,3-dicarboxylic acid CAS Name: 4-[2-hexyl-4-(methylthio)phenoxy]benzene-1,3-dicarboxylic acid IUPAC Name: 4-(2-hexyl-4-methylsulfanylphenoxy)benzene-1,3-dicarboxylic acid Traditional Name: 4-[2-hexyl-4-(methylthio)phenoxy]isophthalic acid Formula: C21H24O5S MolecularWeight: 388.47726

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=C(C=CC(=C1)SC)OC2=C(C=C(C=C2)C(=O)O)C(=O)O

Isomeric SMILES

CCCCCCC1=C(C=CC(=C1)SC)OC2=C(C=C(C=C2)C(=O)O)C(=O)O

InChI

InChI=1S/C21H24O5S/c1-3-4-5-6-7-14-12-16(27-2)9-11-18(14)26-19-10-8-15(20(22)23)13-17(19)21(24)25/h8-13H,3-7H2,1-2H3,(H,22,23)(H,24,25)