2-[3-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)-2-oxidanyl-propyl]sulfanylbenzoic acid

Systemtic Name: 2-[3-(4-ethanoyl-3-oxidanyl-2-propyl-phenoxy)-2-oxidanyl-propyl]sulfanylbenzoic acid Openeye Name: 2-[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-2-hydroxy-propyl]sulfanylbenzoic acid CAS Name: 2-[[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]thio]benzoic acid IUPAC Name: 2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropyl]sulfanylbenzoic acid Traditional Name: 2-[[3-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-2-hydroxy-propyl]thio]benzoic acid Formula: C21H24O6S MolecularWeight: 404.47666

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C=CC(=C1O)C(=O)C)OCC(CSC2=CC=CC=C2C(=O)O)O

Isomeric SMILES

CCCC1=C(C=CC(=C1O)C(=O)C)OCC(CSC2=CC=CC=C2C(=O)O)O

InChI

InChI=1S/C21H24O6S/c1-3-6-16-18(10-9-15(13(2)22)20(16)24)27-11-14(23)12-28-19-8-5-4-7-17(19)21(25)26/h4-5,7-10,14,23-24H,3,6,11-12H2,1-2H3,(H,25,26)