calcium 3,5-bis(2,3-dimethylbutan-2-yloxycarbonyl)benzenesulfonate

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

Click to see the large picture

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.[Ca+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.[Ca+2]

InChI

InChI=1S/2C20H30O7S.Ca/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