2-[2-(carboxymethyl)-4-(1-oxidanyl-1-oxidanylidene-propan-2-yl)phenyl]sulfanylbenzoic acid

Systemtic Name: 2-[2-(carboxymethyl)-4-(1-oxidanyl-1-oxidanylidene-propan-2-yl)phenyl]sulfanylbenzoic acid Openeye Name: 2-[2-(carboxymethyl)-4-(2-hydroxy-1-methyl-2-oxo-ethyl)phenyl]sulfanylbenzoic acid CAS Name: 2-[[2-(carboxymethyl)-4-(1-hydroxy-1-oxopropan-2-yl)phenyl]thio]benzoic acid IUPAC Name: 2-[2-(carboxymethyl)-4-(1-hydroxy-1-oxopropan-2-yl)phenyl]sulfanylbenzoic acid Traditional Name: 2-[[2-(carboxymethyl)-4-(2-hydroxy-2-keto-1-methyl-ethyl)phenyl]thio]benzoic acid Formula: C18H16O6S MolecularWeight: 360.38104

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC(=C(C=C1)SC2=CC=CC=C2C(=O)O)CC(=O)O)C(=O)O

Isomeric SMILES

CC(C1=CC(=C(C=C1)SC2=CC=CC=C2C(=O)O)CC(=O)O)C(=O)O

InChI

InChI=1S/C18H16O6S/c1-10(17(21)22)11-6-7-14(12(8-11)9-16(19)20)25-15-5-3-2-4-13(15)18(23)24/h2-8,10H,9H2,1H3,(H,19,20)(H,21,22)(H,23,24)