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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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