4-(trifluoromethyl)benzenesulfonate; 2,4,6-trimethylbenzenesulfonate

Systemtic Name: 4-(trifluoromethyl)benzenesulfonate; 2,4,6-trimethylbenzenesulfonate Openeye Name: 4-(trifluoromethyl)benzenesulfonate; 2,4,6-trimethylbenzenesulfonate CAS Name: 4-(trifluoromethyl)benzenesulfonate; 2,4,6-trimethylbenzenesulfonate IUPAC Name: 4-(trifluoromethyl)benzenesulfonate; 2,4,6-trimethylbenzenesulfonate Traditional Name: 4-(trifluoromethyl)besylate; 2,4,6-trimethylbesylate Formula: C16H15F3O6S2-2 MolecularWeight: 424.41191

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.C1=CC(=CC=C1C(F)(F)F)S(=O)(=O)[O-]

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)[O-])C.C1=CC(=CC=C1C(F)(F)F)S(=O)(=O)[O-]

InChI

InChI=1S/C9H12O3S.C7H5F3O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h4-5H,1-3H3,(H,10,11,12);1-4H,(H,11,12,13)/p-2