calcium 3,4-bis(2-methylpropyl)-2-octadecyl-benzenesulfonate

Systemtic Name: calcium 3,4-bis(2-methylpropyl)-2-octadecyl-benzenesulfonate Openeye Name: calcium 3,4-diisobutyl-2-octadecyl-benzenesulfonate CAS Name: calcium 3,4-bis(2-methylpropyl)-2-octadecylbenzenesulfonate IUPAC Name: calcium 3,4-bis(2-methylpropyl)-2-octadecylbenzenesulfonate Traditional Name: calcium 3,4-diisobutyl-2-stearyl-besylate Formula: C64H114CaO6S2 MolecularWeight: 1083.79436

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCC1=C(C=CC(=C1CC(C)C)CC(C)C)S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCC1=C(C=CC(=C1CC(C)C)CC(C)C)S(=O)(=O)[O-].[Ca+2]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCC1=C(C=CC(=C1CC(C)C)CC(C)C)S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCC1=C(C=CC(=C1CC(C)C)CC(C)C)S(=O)(=O)[O-].[Ca+2]

InChI

InChI=1S/2C32H58O3S.Ca/c2*1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30-31(26-28(4)5)29(25-27(2)3)23-24-32(30)36(33,34)35;/h2*23-24,27-28H,6-22,25-26H2,1-5H3,(H,33,34,35);/q;;+2/p-2