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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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