2-ethynyl-3-[7-fluoranyl-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)thiochromen-6-yl]benzoic acid

Systemtic Name: 2-ethynyl-3-[7-fluoranyl-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)thiochromen-6-yl]benzoic acid Openeye Name: 2-ethynyl-3-[7-fluoro-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)thiochromen-6-yl]benzoic acid CAS Name: 2-ethynyl-3-[7-fluoro-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)-1-benzothiopyran-6-yl]benzoic acid IUPAC Name: 2-ethynyl-3-[7-fluoro-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)thiochromen-6-yl]benzoic acid Traditional Name: 2-ethynyl-3-(7-fluoro-2,2-dimethyl-4-triflyloxy-thiochromen-6-yl)benzoic acid Formula: C21H14F4O5S2 MolecularWeight: 486.456473

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(C=C(C2=C(S1)C=C(C(=C2)C3=C(C(=CC=C3)C(=O)O)C#C)F)OS(=O)(=O)C(F)(F)F)C

Isomeric SMILES

CC1(C=C(C2=C(S1)C=C(C(=C2)C3=C(C(=CC=C3)C(=O)O)C#C)F)OS(=O)(=O)C(F)(F)F)C

InChI

InChI=1S/C21H14F4O5S2/c1-4-11-12(6-5-7-13(11)19(26)27)14-8-15-17(30-32(28,29)21(23,24)25)10-20(2,3)31-18(15)9-16(14)22/h1,5-10H,2-3H3,(H,26,27)