calcium 3,5-bis(2-ethylhexoxycarbonyl)benzenesulfonate

Systemtic Name: calcium 3,5-bis(2-ethylhexoxycarbonyl)benzenesulfonate Openeye Name: calcium 3,5-bis(2-ethylhexoxycarbonyl)benzenesulfonate CAS Name: calcium 3,5-bis[2-ethylhexoxy(oxo)methyl]benzenesulfonate IUPAC Name: calcium 3,5-bis(2-ethylhexoxycarbonyl)benzenesulfonate Traditional Name: calcium 3,5-bis(2-ethylhexoxycarbonyl)besylate Formula: C48H74CaO14S2 MolecularWeight: 979.30076

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C24H38O7S.Ca/c2*1-5-9-11-18(7-3)16-30-23(25)20-13-21(15-22(14-20)32(27,28)29)24(26)31-17-19(8-4)12-10-6-2;/h2*13-15,18-19H,5-12,16-17H2,1-4H3,(H,27,28,29);/q;;+2/p-2