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

Systemtic Name: calcium 3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonate Openeye Name: calcium 3,5-bis[(1-isopropyl-2-methyl-propoxy)carbonyl]benzenesulfonate CAS Name: calcium 3,5-bis[2,4-dimethylpentan-3-yloxy(oxo)methyl]benzenesulfonate IUPAC Name: calcium 3,5-bis(2,4-dimethylpentan-3-yloxycarbonyl)benzenesulfonate Traditional Name: calcium 3,5-bis[(1-isopropyl-2-methyl-propoxy)carbonyl]besylate Formula: C44H66CaO14S2 MolecularWeight: 923.19444

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C22H34O7S.Ca/c2*1-12(2)19(13(3)4)28-21(23)16-9-17(11-18(10-16)30(25,26)27)22(24)29-20(14(5)6)15(7)8;/h2*9-15,19-20H,1-8H3,(H,25,26,27);/q;;+2/p-2