3-[[1-(4-nonylphenyl)-2,6-bis(oxidanyl)-6-oxidanylidene-hexyl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[1-(4-nonylphenyl)-2,6-bis(oxidanyl)-6-oxidanylidene-hexyl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[2,6-dihydroxy-1-(4-nonylphenyl)-6-oxo-hexyl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[2,6-dihydroxy-1-(4-nonylphenyl)-6-oxohexyl]thio]methyl]benzoic acid IUPAC Name: 3-[[2,6-dihydroxy-1-(4-nonylphenyl)-6-oxohexyl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[2,6-dihydroxy-6-keto-1-(4-nonylphenyl)hexyl]thio]methyl]benzoic acid Formula: C29H40O5S MolecularWeight: 500.6899

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC1=CC=C(C=C1)C(C(CCCC(=O)O)O)SCC2=CC=CC(=C2)C(=O)O

Isomeric SMILES

CCCCCCCCCC1=CC=C(C=C1)C(C(CCCC(=O)O)O)SCC2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C29H40O5S/c1-2-3-4-5-6-7-8-11-22-16-18-24(19-17-22)28(26(30)14-10-15-27(31)32)35-21-23-12-9-13-25(20-23)29(33)34/h9,12-13,16-20,26,28,30H,2-8,10-11,14-15,21H2,1H3,(H,31,32)(H,33,34)