barium(2+); 3,5-bis(2,3-dimethylbutan-2-yloxycarbonyl)benzenesulfonate

Systemtic Name: barium(2+); 3,5-bis(2,3-dimethylbutan-2-yloxycarbonyl)benzenesulfonate Openeye Name: barium(2+); 3,5-bis(1,1,2-trimethylpropoxycarbonyl)benzenesulfonate CAS Name: barium(2+); 3,5-bis[2,3-dimethylbutan-2-yloxy(oxo)methyl]benzenesulfonate IUPAC Name: barium(2+); 3,5-bis(2,3-dimethylbutan-2-yloxycarbonyl)benzenesulfonate Traditional Name: barium(2+); 3,5-bis(thexyloxycarbonyl)besylate Formula: C40H58BaO14S2 MolecularWeight: 964.33712

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C)(C)OC(=O)C1=CC(=CC(=C1)S(=O)(=O)[O-])C(=O)OC(C)(C)C(C)C.CC(C)C(C)(C)OC(=O)C1=CC(=CC(=C1)S(=O)(=O)[O-])C(=O)OC(C)(C)C(C)C.[Ba+2]

Isomeric SMILES

CC(C)C(C)(C)OC(=O)C1=CC(=CC(=C1)S(=O)(=O)[O-])C(=O)OC(C)(C)C(C)C.CC(C)C(C)(C)OC(=O)C1=CC(=CC(=C1)S(=O)(=O)[O-])C(=O)OC(C)(C)C(C)C.[Ba+2]

InChI

InChI=1S/2C20H30O7S.Ba/c2*1-12(2)19(5,6)26-17(21)14-9-15(11-16(10-14)28(23,24)25)18(22)27-20(7,8)13(3)4;/h2*9-13H,1-8H3,(H,23,24,25);/q;;+2/p-2