2-methoxycarbonyl-2-[5-(1-methoxy-1-oxidanylidene-propan-2-yl)-2-phenylsulfanyl-phenyl]propanedioic acid

Systemtic Name: 2-methoxycarbonyl-2-[5-(1-methoxy-1-oxidanylidene-propan-2-yl)-2-phenylsulfanyl-phenyl]propanedioic acid Openeye Name: 2-methoxycarbonyl-2-[5-(2-methoxy-1-methyl-2-oxo-ethyl)-2-phenylsulfanyl-phenyl]propanedioic acid CAS Name: 2-methoxycarbonyl-2-[5-(1-methoxy-1-oxopropan-2-yl)-2-(phenylthio)phenyl]propanedioic acid IUPAC Name: 2-methoxycarbonyl-2-[5-(1-methoxy-1-oxopropan-2-yl)-2-phenylsulfanylphenyl]propanedioic acid Traditional Name: 2-carbomethoxy-2-[5-(2-keto-2-methoxy-1-methyl-ethyl)-2-(phenylthio)phenyl]malonic acid Formula: C21H20O8S MolecularWeight: 432.4437

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC(=C(C=C1)SC2=CC=CC=C2)C(C(=O)O)(C(=O)O)C(=O)OC)C(=O)OC

Isomeric SMILES

CC(C1=CC(=C(C=C1)SC2=CC=CC=C2)C(C(=O)O)(C(=O)O)C(=O)OC)C(=O)OC

InChI

InChI=1S/C21H20O8S/c1-12(17(22)28-2)13-9-10-16(30-14-7-5-4-6-8-14)15(11-13)21(18(23)24,19(25)26)20(27)29-3/h4-12H,1-3H3,(H,23,24)(H,25,26)