4-methylbenzenesulfonate; [2-methyl-3-(3-methyloxiran-2-yl)propyl]azanium

Systemtic Name: 4-methylbenzenesulfonate; [2-methyl-3-(3-methyloxiran-2-yl)propyl]azanium Openeye Name: 4-methylbenzenesulfonate; [2-methyl-3-(3-methyloxiran-2-yl)propyl]ammonium CAS Name: 4-methylbenzenesulfonate; [2-methyl-3-(3-methyl-2-oxiranyl)propyl]ammonium IUPAC Name: 4-methylbenzenesulfonate; [2-methyl-3-(3-methyloxiran-2-yl)propyl]azanium Traditional Name: [2-methyl-3-(3-methyloxiran-2-yl)propyl]ammonium ditosylate Formula: C28H46N2O8S2 MolecularWeight: 602.80344

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(O1)CC(C)C[NH3+].CC1C(O1)CC(C)C[NH3+].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC1C(O1)CC(C)C[NH3+].CC1C(O1)CC(C)C[NH3+].CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/2C7H15NO.2C7H8O3S/c2*1-5(4-8)3-7-6(2)9-7;2*1-6-2-4-7(5-3-6)11(8,9)10/h2*5-7H,3-4,8H2,1-2H3;2*2-5H,1H3,(H,8,9,10)