sodium 3,5-bis[[3-(2,2-dimethyl-3-oxidanyl-propoxy)-2,2-dimethyl-3-oxidanylidene-propoxy]carbonyl]benzenesulfonate

Systemtic Name: sodium 3,5-bis[[3-(2,2-dimethyl-3-oxidanyl-propoxy)-2,2-dimethyl-3-oxidanylidene-propoxy]carbonyl]benzenesulfonate Openeye Name: sodium 3,5-bis[[3-(3-hydroxy-2,2-dimethyl-propoxy)-2,2-dimethyl-3-oxo-propoxy]carbonyl]benzenesulfonate CAS Name: sodium 3,5-bis[[3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]-oxomethyl]benzenesulfonate IUPAC Name: sodium 3,5-bis[[3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethyl-3-oxopropoxy]carbonyl]benzenesulfonate Traditional Name: sodium 3,5-bis[[3-(3-hydroxy-2,2-dimethyl-propoxy)-3-keto-2,2-dimethyl-propoxy]carbonyl]besylate Formula: C28H41NaO13S MolecularWeight: 640.67211

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CO)COC(=O)C(C)(C)COC(=O)C1=CC(=CC(=C1)S(=O)(=O)[O-])C(=O)OCC(C)(C)C(=O)OCC(C)(C)CO.[Na+]

Isomeric SMILES

CC(C)(CO)COC(=O)C(C)(C)COC(=O)C1=CC(=CC(=C1)S(=O)(=O)[O-])C(=O)OCC(C)(C)C(=O)OCC(C)(C)CO.[Na+]

InChI

InChI=1S/C28H42O13S.Na/c1-25(2,12-29)14-40-23(33)27(5,6)16-38-21(31)18-9-19(11-20(10-18)42(35,36)37)22(32)39-17-28(7,8)24(34)41-15-26(3,4)13-30;/h9-11,29-30H,12-17H2,1-8H3,(H,35,36,37);/q;+1/p-1