3-methylsulfonyl-4-[4-(2-pyridin-2-ylethanethioyl)phenoxy]benzoic acid

Systemtic Name: 3-methylsulfonyl-4-[4-(2-pyridin-2-ylethanethioyl)phenoxy]benzoic acid Openeye Name: 3-methylsulfonyl-4-[4-[2-(2-pyridyl)ethanethioyl]phenoxy]benzoic acid CAS Name: 3-methylsulfonyl-4-[4-[2-(2-pyridinyl)-1-sulfanylideneethyl]phenoxy]benzoic acid IUPAC Name: 3-methylsulfonyl-4-[4-(2-pyridin-2-ylethanethioyl)phenoxy]benzoic acid Traditional Name: 3-mesyl-4-[4-[2-(2-pyridyl)thioacetyl]phenoxy]benzoic acid Formula: C21H17NO5S2 MolecularWeight: 427.49338

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=CC(=C1)C(=O)O)OC2=CC=C(C=C2)C(=S)CC3=CC=CC=N3

Isomeric SMILES

CS(=O)(=O)C1=C(C=CC(=C1)C(=O)O)OC2=CC=C(C=C2)C(=S)CC3=CC=CC=N3

InChI

InChI=1S/C21H17NO5S2/c1-29(25,26)20-12-15(21(23)24)7-10-18(20)27-17-8-5-14(6-9-17)19(28)13-16-4-2-3-11-22-16/h2-12H,13H2,1H3,(H,23,24)