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

Systemtic Name: calcium 3,5-bis(octan-2-yloxycarbonyl)benzenesulfonate Openeye Name: calcium 3,5-bis(1-methylheptoxycarbonyl)benzenesulfonate CAS Name: calcium 3,5-bis[octan-2-yloxy(oxo)methyl]benzenesulfonate IUPAC Name: calcium 3,5-bis(octan-2-yloxycarbonyl)benzenesulfonate Traditional Name: calcium 3,5-bis(1-methylheptoxycarbonyl)besylate Formula: C48H74CaO14S2 MolecularWeight: 979.30076

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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