calcium 3-tert-butyl-2-nonadecyl-benzenesulfonate

Systemtic Name: calcium 3-tert-butyl-2-nonadecyl-benzenesulfonate Openeye Name: calcium 3-tert-butyl-2-nonadecyl-benzenesulfonate CAS Name: calcium 3-tert-butyl-2-nonadecylbenzenesulfonate IUPAC Name: calcium 3-tert-butyl-2-nonadecylbenzenesulfonate Traditional Name: calcium 3-tert-butyl-2-nonadecyl-besylate Formula: C58H102CaO6S2 MolecularWeight: 999.63488

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCC1=C(C=CC=C1S(=O)(=O)[O-])C(C)(C)C.CCCCCCCCCCCCCCCCCCCC1=C(C=CC=C1S(=O)(=O)[O-])C(C)(C)C.[Ca+2]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCC1=C(C=CC=C1S(=O)(=O)[O-])C(C)(C)C.CCCCCCCCCCCCCCCCCCCC1=C(C=CC=C1S(=O)(=O)[O-])C(C)(C)C.[Ca+2]

InChI

InChI=1S/2C29H52O3S.Ca/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26-27(29(2,3)4)24-22-25-28(26)33(30,31)32;/h2*22,24-25H,5-21,23H2,1-4H3,(H,30,31,32);/q;;+2/p-2