3-[2,3-bis(oxidanyl)-3-oxidanylidene-1-[2-(6-phenylhexoxy)phenyl]propyl]sulfanylbenzoic acid

Systemtic Name: 3-[2,3-bis(oxidanyl)-3-oxidanylidene-1-[2-(6-phenylhexoxy)phenyl]propyl]sulfanylbenzoic acid Openeye Name: 3-[2,3-dihydroxy-3-oxo-1-[2-(6-phenylhexoxy)phenyl]propyl]sulfanylbenzoic acid CAS Name: 3-[[2,3-dihydroxy-3-oxo-1-[2-(6-phenylhexoxy)phenyl]propyl]thio]benzoic acid IUPAC Name: 3-[2,3-dihydroxy-3-oxo-1-[2-(6-phenylhexoxy)phenyl]propyl]sulfanylbenzoic acid Traditional Name: 3-[[2,3-dihydroxy-3-keto-1-[2-(6-phenylhexoxy)phenyl]propyl]thio]benzoic acid Formula: C28H30O6S MolecularWeight: 494.5992

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCCCCOC2=CC=CC=C2C(C(C(=O)O)O)SC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CCCCCCOC2=CC=CC=C2C(C(C(=O)O)O)SC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C28H30O6S/c29-25(28(32)33)26(35-22-15-10-14-21(19-22)27(30)31)23-16-7-8-17-24(23)34-18-9-2-1-4-11-20-12-5-3-6-13-20/h3,5-8,10,12-17,19,25-26,29H,1-2,4,9,11,18H2,(H,30,31)(H,32,33)