sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-(2-oxidanyltetradec-3-yn-2-yl)phenyl]benzenesulfonate

Systemtic Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-(2-oxidanyltetradec-3-yn-2-yl)phenyl]benzenesulfonate Openeye Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-(1-hydroxy-1-methyl-tridec-2-ynyl)phenyl]benzenesulfonate CAS Name: sodium 2-[(4-butoxyphenyl)thio]-5-[2-(2-hydroxytetradec-3-yn-2-yl)phenyl]benzenesulfonate IUPAC Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-(2-hydroxytetradec-3-yn-2-yl)phenyl]benzenesulfonate Traditional Name: sodium 2-[(4-butoxyphenyl)thio]-5-[2-(1-hydroxy-1-methyl-tridec-2-ynyl)phenyl]besylate Formula: C36H45NaO5S2 MolecularWeight: 644.85927

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC#CC(C)(C1=CC=CC=C1C2=CC(=C(C=C2)SC3=CC=C(C=C3)OCCCC)S(=O)(=O)[O-])O.[Na+]

Isomeric SMILES

CCCCCCCCCCC#CC(C)(C1=CC=CC=C1C2=CC(=C(C=C2)SC3=CC=C(C=C3)OCCCC)S(=O)(=O)[O-])O.[Na+]

InChI

InChI=1S/C36H46O5S2.Na/c1-4-6-8-9-10-11-12-13-14-17-26-36(3,37)33-19-16-15-18-32(33)29-20-25-34(35(28-29)43(38,39)40)42-31-23-21-30(22-24-31)41-27-7-5-2;/h15-16,18-25,28,37H,4-14,27H2,1-3H3,(H,38,39,40);/q;+1/p-1