21-[2-(4-oxidanyl-4-oxidanylidene-butyl)sulfanylphenyl]sulfanylhenicosanoic acid

Systemtic Name: 21-[2-(4-oxidanyl-4-oxidanylidene-butyl)sulfanylphenyl]sulfanylhenicosanoic acid Openeye Name: 21-[2-(4-hydroxy-4-oxo-butyl)sulfanylphenyl]sulfanylhenicosanoic acid CAS Name: 21-[[2-[(4-hydroxy-4-oxobutyl)thio]phenyl]thio]heneicosanoic acid IUPAC Name: 21-[2-(4-hydroxy-4-oxobutyl)sulfanylphenyl]sulfanylhenicosanoic acid Traditional Name: 21-[[2-[(4-hydroxy-4-keto-butyl)thio]phenyl]thio]heneicosanoic acid Formula: C31H52O4S2 MolecularWeight: 552.87218

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)SCCCCCCCCCCCCCCCCCCCCC(=O)O)SCCCC(=O)O

Isomeric SMILES

C1=CC=C(C(=C1)SCCCCCCCCCCCCCCCCCCCCC(=O)O)SCCCC(=O)O

InChI

InChI=1S/C31H52O4S2/c32-30(33)24-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20-26-36-28-22-18-19-23-29(28)37-27-21-25-31(34)35/h18-19,22-23H,1-17,20-21,24-27H2,(H,32,33)(H,34,35)