calcium 3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonate

Systemtic Name: calcium 3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonate Openeye Name: calcium 3,5-bis(tert-butoxycarbonyl)benzenesulfonate CAS Name: calcium 3,5-bis[(2-methylpropan-2-yl)oxy-oxomethyl]benzenesulfonate IUPAC Name: calcium 3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonate Traditional Name: calcium 3,5-bis(tert-butoxycarbonyl)besylate Formula: C32H42CaO14S2 MolecularWeight: 754.87548

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C16H22O7S.Ca/c2*1-15(2,3)22-13(17)10-7-11(14(18)23-16(4,5)6)9-12(8-10)24(19,20)21;/h2*7-9H,1-6H3,(H,19,20,21);/q;;+2/p-2