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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C20H30O7S.Ca/c2*1-5-7-9-14(3)26-19(21)16-11-17(13-18(12-16)28(23,24)25)20(22)27-15(4)10-8-6-2;/h2*11-15H,5-10H2,1-4H3,(H,23,24,25);/q;;+2/p-2