calcium 3,5-bis(4-methylpentan-2-yloxycarbonyl)benzenesulfonate

Systemtic Name: calcium 3,5-bis(4-methylpentan-2-yloxycarbonyl)benzenesulfonate Openeye Name: calcium 3,5-bis(1,3-dimethylbutoxycarbonyl)benzenesulfonate CAS Name: calcium 3,5-bis[4-methylpentan-2-yloxy(oxo)methyl]benzenesulfonate IUPAC Name: calcium 3,5-bis(4-methylpentan-2-yloxycarbonyl)benzenesulfonate Traditional Name: calcium 3,5-bis(1,3-dimethylbutoxycarbonyl)besylate Formula: C40H58CaO14S2 MolecularWeight: 867.08812

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C20H30O7S.Ca/c2*1-12(2)7-14(5)26-19(21)16-9-17(11-18(10-16)28(23,24)25)20(22)27-15(6)8-13(3)4;/h2*9-15H,7-8H2,1-6H3,(H,23,24,25);/q;;+2/p-2