sodium 3,5-bis[(2-ethyl-2-adamantyl)oxycarbonyl]benzenesulfonate

Systemtic Name: sodium 3,5-bis[(2-ethyl-2-adamantyl)oxycarbonyl]benzenesulfonate Openeye Name: sodium 3,5-bis[(2-ethyl-2-adamantyl)oxycarbonyl]benzenesulfonate CAS Name: sodium 3,5-bis[(2-ethyl-2-adamantyl)oxy-oxomethyl]benzenesulfonate IUPAC Name: sodium 3,5-bis[(2-ethyl-2-adamantyl)oxycarbonyl]benzenesulfonate Traditional Name: sodium 3,5-bis[(2-ethyl-2-adamantyl)oxycarbonyl]besylate Formula: C32H41NaO7S MolecularWeight: 592.71851

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(C2CC3CC(C2)CC1C3)OC(=O)C4=CC(=CC(=C4)S(=O)(=O)[O-])C(=O)OC5(C6CC7CC(C6)CC5C7)CC.[Na+]

Isomeric SMILES

CCC1(C2CC3CC(C2)CC1C3)OC(=O)C4=CC(=CC(=C4)S(=O)(=O)[O-])C(=O)OC5(C6CC7CC(C6)CC5C7)CC.[Na+]

InChI

InChI=1S/C32H42O7S.Na/c1-3-31(24-7-18-5-19(9-24)10-25(31)8-18)38-29(33)22-15-23(17-28(16-22)40(35,36)37)30(34)39-32(4-2)26-11-20-6-21(13-26)14-27(32)12-20;/h15-21,24-27H,3-14H2,1-2H3,(H,35,36,37);/q;+1/p-1