[1,1,1-tris(chloranyl)-4-methyl-pentan-2-yl] 4-methylbenzenesulfonate

Systemtic Name: [1,1,1-tris(chloranyl)-4-methyl-pentan-2-yl] 4-methylbenzenesulfonate Openeye Name: [3-methyl-1-(trichloromethyl)butyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid (1,1,1-trichloro-4-methylpentan-2-yl) ester IUPAC Name: (1,1,1-trichloro-4-methylpentan-2-yl) 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-methyl-1-(trichloromethyl)butyl] ester Formula: C13H17Cl3O3S MolecularWeight: 359.69628

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC(CC(C)C)C(Cl)(Cl)Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC(CC(C)C)C(Cl)(Cl)Cl

InChI

InChI=1S/C13H17Cl3O3S/c1-9(2)8-12(13(14,15)16)19-20(17,18)11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3