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

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

Systemtic Name:calcium 3,5-bis(pentan-3-yloxycarbonyl)benzenesulfonate
Openeye Name:calcium 3,5-bis(1-ethylpropoxycarbonyl)benzenesulfonate
CAS Name:calcium 3,5-bis[oxo(pentan-3-yloxy)methyl]benzenesulfonate
IUPAC Name:calcium 3,5-bis(pentan-3-yloxycarbonyl)benzenesulfonate
Traditional Name:calcium 3,5-bis(1-ethylpropoxycarbonyl)besylate
Formula: C36H50CaO14S2
MolecularWeight: 810.9818
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Descriptors Computed from Structure

Canonical SMILES:

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


Isomeric SMILES

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


InChI

InChI=1S/2C18H26O7S.Ca/c2*1-5-14(6-2)24-17(19)12-9-13(11-16(10-12)26(21,22)23)18(20)25-15(7-3)8-4;/h2*9-11,14-15H,5-8H2,1-4H3,(H,21,22,23);/q;;+2/p-2


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