3-[1-(2-dodecoxy-5-methyl-phenyl)-2,3-bis(oxidanyl)-3-oxidanylidene-propyl]sulfanylbenzoic acid

Systemtic Name: 3-[1-(2-dodecoxy-5-methyl-phenyl)-2,3-bis(oxidanyl)-3-oxidanylidene-propyl]sulfanylbenzoic acid Openeye Name: 3-[1-(2-dodecoxy-5-methyl-phenyl)-2,3-dihydroxy-3-oxo-propyl]sulfanylbenzoic acid CAS Name: 3-[[1-(2-dodecoxy-5-methylphenyl)-2,3-dihydroxy-3-oxopropyl]thio]benzoic acid IUPAC Name: 3-[1-(2-dodecoxy-5-methylphenyl)-2,3-dihydroxy-3-oxopropyl]sulfanylbenzoic acid Traditional Name: 3-[[2,3-dihydroxy-3-keto-1-(2-lauryloxy-5-methyl-phenyl)propyl]thio]benzoic acid Formula: C29H40O6S MolecularWeight: 516.6893

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOC1=C(C=C(C=C1)C)C(C(C(=O)O)O)SC2=CC=CC(=C2)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCOC1=C(C=C(C=C1)C)C(C(C(=O)O)O)SC2=CC=CC(=C2)C(=O)O

InChI

InChI=1S/C29H40O6S/c1-3-4-5-6-7-8-9-10-11-12-18-35-25-17-16-21(2)19-24(25)27(26(30)29(33)34)36-23-15-13-14-22(20-23)28(31)32/h13-17,19-20,26-27,30H,3-12,18H2,1-2H3,(H,31,32)(H,33,34)