ethyl 6-[2-[2,2-dimethyl-4-(trifluoromethylsulfonyloxy)thiochromen-6-yl]ethynyl]pyridine-3-carboxylate

Systemtic Name: ethyl 6-[2-[2,2-dimethyl-4-(trifluoromethylsulfonyloxy)thiochromen-6-yl]ethynyl]pyridine-3-carboxylate Openeye Name: ethyl 6-[2-[2,2-dimethyl-4-(trifluoromethylsulfonyloxy)thiochromen-6-yl]ethynyl]pyridine-3-carboxylate CAS Name: 6-[2-[2,2-dimethyl-4-(trifluoromethylsulfonyloxy)-1-benzothiopyran-6-yl]ethynyl]-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 6-[2-[2,2-dimethyl-4-(trifluoromethylsulfonyloxy)thiochromen-6-yl]ethynyl]pyridine-3-carboxylate Traditional Name: 6-[2-(2,2-dimethyl-4-triflyloxy-thiochromen-6-yl)ethynyl]nicotinic acid ethyl ester Formula: C22H18F3NO5S2 MolecularWeight: 497.50723

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SC(C=C3OS(=O)(=O)C(F)(F)F)(C)C

Isomeric SMILES

CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SC(C=C3OS(=O)(=O)C(F)(F)F)(C)C

InChI

InChI=1S/C22H18F3NO5S2/c1-4-30-20(27)15-7-9-16(26-13-15)8-5-14-6-10-19-17(11-14)18(12-21(2,3)32-19)31-33(28,29)22(23,24)25/h6-7,9-13H,4H2,1-3H3