sodium 2-(3-ethoxyphenoxy)-5-[2-(1-oxidanyltridec-2-ynyl)phenyl]benzenesulfonate

Systemtic Name: sodium 2-(3-ethoxyphenoxy)-5-[2-(1-oxidanyltridec-2-ynyl)phenyl]benzenesulfonate Openeye Name: sodium 2-(3-ethoxyphenoxy)-5-[2-(1-hydroxytridec-2-ynyl)phenyl]benzenesulfonate CAS Name: sodium 2-(3-ethoxyphenoxy)-5-[2-(1-hydroxytridec-2-ynyl)phenyl]benzenesulfonate IUPAC Name: sodium 2-(3-ethoxyphenoxy)-5-[2-(1-hydroxytridec-2-ynyl)phenyl]benzenesulfonate Traditional Name: sodium 2-(3-ethoxyphenoxy)-5-[2-(1-hydroxytridec-2-ynyl)phenyl]besylate Formula: C33H39NaO6S MolecularWeight: 586.71393

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC#CC(C1=CC=CC=C1C2=CC(=C(C=C2)OC3=CC(=CC=C3)OCC)S(=O)(=O)[O-])O.[Na+]

Isomeric SMILES

CCCCCCCCCCC#CC(C1=CC=CC=C1C2=CC(=C(C=C2)OC3=CC(=CC=C3)OCC)S(=O)(=O)[O-])O.[Na+]

InChI

InChI=1S/C33H40O6S.Na/c1-3-5-6-7-8-9-10-11-12-13-21-31(34)30-20-15-14-19-29(30)26-22-23-32(33(24-26)40(35,36)37)39-28-18-16-17-27(25-28)38-4-2;/h14-20,22-25,31,34H,3-12H2,1-2H3,(H,35,36,37);/q;+1/p-1