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

Systemtic Name: 3-[2,2-dimethyl-4-(trifluoromethylsulfonyloxy)thiochromen-6-yl]-2-ethynyl-benzoic acid Openeye Name: 3-[2,2-dimethyl-4-(trifluoromethylsulfonyloxy)thiochromen-6-yl]-2-ethynyl-benzoic acid CAS Name: 3-[2,2-dimethyl-4-(trifluoromethylsulfonyloxy)-1-benzothiopyran-6-yl]-2-ethynylbenzoic acid IUPAC Name: 3-[2,2-dimethyl-4-(trifluoromethylsulfonyloxy)thiochromen-6-yl]-2-ethynylbenzoic acid Traditional Name: 3-(2,2-dimethyl-4-triflyloxy-thiochromen-6-yl)-2-ethynyl-benzoic acid Formula: C21H15F3O5S2 MolecularWeight: 468.46601

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H15F3O5S2/c1-4-13-14(6-5-7-15(13)19(25)26)12-8-9-18-16(10-12)17(11-20(2,3)30-18)29-31(27,28)21(22,23)24/h1,5-11H,2-3H3,(H,25,26)