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

Systemtic Name: calcium 3,5-bis(pentan-2-yloxycarbonyl)benzenesulfonate Openeye Name: calcium 3,5-bis(1-methylbutoxycarbonyl)benzenesulfonate CAS Name: calcium 3,5-bis[oxo(pentan-2-yloxy)methyl]benzenesulfonate IUPAC Name: calcium 3,5-bis(pentan-2-yloxycarbonyl)benzenesulfonate Traditional Name: calcium 3,5-bis(1-methylbutoxycarbonyl)besylate Formula: C36H50CaO14S2 MolecularWeight: 810.9818

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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