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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C22H34O7S.Ca/c2*1-7-9-11-21(3,4)28-19(23)16-13-17(15-18(14-16)30(25,26)27)20(24)29-22(5,6)12-10-8-2;/h2*13-15H,7-12H2,1-6H3,(H,25,26,27);/q;;+2/p-2