2-methyl-7-[1-(4-nonylphenyl)-2,6-bis(oxidanyl)-6-oxidanylidene-hexyl]sulfanyl-3H-1-benzofuran-2-carboxylic acid

Systemtic Name: 2-methyl-7-[1-(4-nonylphenyl)-2,6-bis(oxidanyl)-6-oxidanylidene-hexyl]sulfanyl-3H-1-benzofuran-2-carboxylic acid Openeye Name: 7-[2,6-dihydroxy-1-(4-nonylphenyl)-6-oxo-hexyl]sulfanyl-2-methyl-3H-benzofuran-2-carboxylic acid CAS Name: 7-[[2,6-dihydroxy-1-(4-nonylphenyl)-6-oxohexyl]thio]-2-methyl-3H-benzofuran-2-carboxylic acid IUPAC Name: 7-[2,6-dihydroxy-1-(4-nonylphenyl)-6-oxohexyl]sulfanyl-2-methyl-3H-1-benzofuran-2-carboxylic acid Traditional Name: 7-[[2,6-dihydroxy-6-keto-1-(4-nonylphenyl)hexyl]thio]-2-methyl-coumaran-2-carboxylic acid Formula: C31H42O6S MolecularWeight: 542.72658

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC1=CC=C(C=C1)C(C(CCCC(=O)O)O)SC2=CC=CC3=C2OC(C3)(C)C(=O)O

Isomeric SMILES

CCCCCCCCCC1=CC=C(C=C1)C(C(CCCC(=O)O)O)SC2=CC=CC3=C2OC(C3)(C)C(=O)O

InChI

InChI=1S/C31H42O6S/c1-3-4-5-6-7-8-9-12-22-17-19-23(20-18-22)29(25(32)14-11-16-27(33)34)38-26-15-10-13-24-21-31(2,30(35)36)37-28(24)26/h10,13,15,17-20,25,29,32H,3-9,11-12,14,16,21H2,1-2H3,(H,33,34)(H,35,36)