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

Systemtic Name: calcium 3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonate Openeye Name: calcium 3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonate CAS Name: calcium 3,5-bis[2,2-dimethylpropoxy(oxo)methyl]benzenesulfonate IUPAC Name: calcium 3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonate Traditional Name: calcium 3,5-bis(neopentyloxycarbonyl)besylate Formula: C36H50CaO14S2 MolecularWeight: 810.9818

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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