(1-butyl-3-methyl-imidazol-1-ium-4-yl)methyl 4-(diethanoyl-$l^{3}-iodanyl)benzoate; 4-methylbenzenesulfonate

Systemtic Name: (1-butyl-3-methyl-imidazol-1-ium-4-yl)methyl 4-(diethanoyl-$l^{3}-iodanyl)benzoate; 4-methylbenzenesulfonate Openeye Name: (1-butyl-3-methyl-imidazol-1-ium-4-yl)methyl 4-(diacetyl-$l^{3}-iodanyl)benzoate; 4-methylbenzenesulfonate CAS Name: 4-(diacetyl-$l^{3}-iodanyl)benzoic acid (1-butyl-3-methyl-4-imidazol-1-iumyl)methyl ester; 4-methylbenzenesulfonate IUPAC Name: (1-butyl-3-methylimidazol-1-ium-4-yl)methyl 4-(diacetyl-$l^{3}-iodanyl)benzoate; 4-methylbenzenesulfonate Traditional Name: 4-diacetyliodinanylbenzoic acid (1-butyl-3-methyl-imidazol-1-ium-4-yl)methyl ester tosylate Formula: C27H33IN2O7S MolecularWeight: 656.52959

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=CN(C(=C1)COC(=O)C2=CC=C(C=C2)I(C(=O)C)C(=O)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCC[N+]1=CN(C(=C1)COC(=O)C2=CC=C(C=C2)I(C(=O)C)C(=O)C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C20H26IN2O4.C7H8O3S/c1-5-6-11-23-12-19(22(4)14-23)13-27-20(26)17-7-9-18(10-8-17)21(15(2)24)16(3)25;1-6-2-4-7(5-3-6)11(8,9)10/h7-10,12,14H,5-6,11,13H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1