methyl 2-acetamido-3-[3-(1,3-dithiolan-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]propanoate

Systemtic Name: methyl 2-acetamido-3-[3-(1,3-dithiolan-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]propanoate Openeye Name: methyl 2-acetamido-3-[3-(1,3-dithiolan-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]propanoate CAS Name: 2-acetamido-3-[3-(1,3-dithiolan-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid methyl ester IUPAC Name: methyl 2-acetamido-3-[3-(1,3-dithiolan-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]propanoate Traditional Name: 2-acetamido-3-[3-(1,3-dithiolan-2-yl)-4-triflyloxy-phenyl]propionic acid methyl ester Formula: C16H18F3NO6S3 MolecularWeight: 473.50743

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC1=CC(=C(C=C1)OS(=O)(=O)C(F)(F)F)C2SCCS2)C(=O)OC

Isomeric SMILES

CC(=O)NC(CC1=CC(=C(C=C1)OS(=O)(=O)C(F)(F)F)C2SCCS2)C(=O)OC

InChI

InChI=1S/C16H18F3NO6S3/c1-9(21)20-12(14(22)25-2)8-10-3-4-13(26-29(23,24)16(17,18)19)11(7-10)15-27-5-6-28-15/h3-4,7,12,15H,5-6,8H2,1-2H3,(H,20,21)