[(E)-3-(4-methylphenyl)sulfonyl-1-methylsulfanyl-octadec-1-en-5-yn-4-yl] ethanoate

Systemtic Name: [(E)-3-(4-methylphenyl)sulfonyl-1-methylsulfanyl-octadec-1-en-5-yn-4-yl] ethanoate Openeye Name: 1-[(E)-3-methylsulfanyl-1-(p-tolylsulfonyl)allyl]pentadec-2-ynyl acetate CAS Name: acetic acid [(E)-3-(4-methylphenyl)sulfonyl-1-(methylthio)octadec-1-en-5-yn-4-yl] ester IUPAC Name: [(E)-3-(4-methylphenyl)sulfonyl-1-methylsulfanyloctadec-1-en-5-yn-4-yl] acetate Traditional Name: acetic acid 1-[(E)-3-(methylthio)-1-tosyl-allyl]pentadec-2-ynyl ester Formula: C28H42O4S2 MolecularWeight: 506.76068

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC#CC(C(C=CSC)S(=O)(=O)C1=CC=C(C=C1)C)OC(=O)C

Isomeric SMILES

CCCCCCCCCCCCC#CC(C(/C=C/SC)S(=O)(=O)C1=CC=C(C=C1)C)OC(=O)C

InChI

InChI=1S/C28H42O4S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-27(32-25(3)29)28(22-23-33-4)34(30,31)26-20-18-24(2)19-21-26/h18-23,27-28H,5-15H2,1-4H3/b23-22+