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

Systemtic Name: barium(2+); 3,5-bis(pentan-3-yloxycarbonyl)benzenesulfonate Openeye Name: barium(2+); 3,5-bis(1-ethylpropoxycarbonyl)benzenesulfonate CAS Name: barium(2+); 3,5-bis[oxo(pentan-3-yloxy)methyl]benzenesulfonate IUPAC Name: barium(2+); 3,5-bis(pentan-3-yloxycarbonyl)benzenesulfonate Traditional Name: barium(2+); 3,5-bis(1-ethylpropoxycarbonyl)besylate Formula: C36H50BaO14S2 MolecularWeight: 908.2308

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C18H26O7S.Ba/c2*1-5-14(6-2)24-17(19)12-9-13(11-16(10-12)26(21,22)23)18(20)25-15(7-3)8-4;/h2*9-11,14-15H,5-8H2,1-4H3,(H,21,22,23);/q;;+2/p-2