sodium 2,6-bis[(2,2-dimethyl-3-oxidanyl-propoxy)carbonyl]benzene-4-ide-1-sulfonic acid

Systemtic Name: sodium 2,6-bis[(2,2-dimethyl-3-oxidanyl-propoxy)carbonyl]benzene-4-ide-1-sulfonic acid Openeye Name: sodium 2,6-bis[(3-hydroxy-2,2-dimethyl-propoxy)carbonyl]benzene-4-ide-1-sulfonic acid CAS Name: sodium 2,6-bis[(3-hydroxy-2,2-dimethylpropoxy)-oxomethyl]-1-benzene-4-idesulfonic acid IUPAC Name: sodium 2,6-bis[(3-hydroxy-2,2-dimethylpropoxy)carbonyl]benzene-4-ide-1-sulfonic acid Traditional Name: sodium 2,6-bis[(3-hydroxy-2,2-dimethyl-propoxy)carbonyl]benzene-4-ide-1-sulfonic acid Formula: C18H25NaO9S MolecularWeight: 440.44047

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25O9S.Na/c1-17(2,8-19)10-26-15(21)12-6-5-7-13(14(12)28(23,24)25)16(22)27-11-18(3,4)9-20;/h6-7,19-20H,8-11H2,1-4H3,(H,23,24,25);/q-1;+1