2-[[4-(6-oxidanyl-4-oxidanylidene-5-phenethylsulfanyl-pyran-2-yl)phenoxy]methyl]benzoic acid

Systemtic Name: 2-[[4-(6-oxidanyl-4-oxidanylidene-5-phenethylsulfanyl-pyran-2-yl)phenoxy]methyl]benzoic acid Openeye Name: 2-[[4-(6-hydroxy-4-oxo-5-phenethylsulfanyl-pyran-2-yl)phenoxy]methyl]benzoic acid CAS Name: 2-[[4-[6-hydroxy-4-oxo-5-(phenethylthio)-2-pyranyl]phenoxy]methyl]benzoic acid IUPAC Name: 2-[[4-(6-hydroxy-4-oxo-5-phenethylsulfanylpyran-2-yl)phenoxy]methyl]benzoic acid Traditional Name: 2-[[4-[6-hydroxy-4-keto-5-(phenethylthio)pyran-2-yl]phenoxy]methyl]benzoic acid Formula: C27H22O6S MolecularWeight: 474.52498

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCSC2=C(OC(=CC2=O)C3=CC=C(C=C3)OCC4=CC=CC=C4C(=O)O)O

Isomeric SMILES

C1=CC=C(C=C1)CCSC2=C(OC(=CC2=O)C3=CC=C(C=C3)OCC4=CC=CC=C4C(=O)O)O

InChI

InChI=1S/C27H22O6S/c28-23-16-24(33-27(31)25(23)34-15-14-18-6-2-1-3-7-18)19-10-12-21(13-11-19)32-17-20-8-4-5-9-22(20)26(29)30/h1-13,16,31H,14-15,17H2,(H,29,30)