sodium 5-[2-(1-oxidanyltridec-2-ynyl)phenyl]-2-(4-propoxyphenyl)sulfanyl-benzenesulfonate

Systemtic Name: sodium 5-[2-(1-oxidanyltridec-2-ynyl)phenyl]-2-(4-propoxyphenyl)sulfanyl-benzenesulfonate Openeye Name: sodium 5-[2-(1-hydroxytridec-2-ynyl)phenyl]-2-(4-propoxyphenyl)sulfanyl-benzenesulfonate CAS Name: sodium 5-[2-(1-hydroxytridec-2-ynyl)phenyl]-2-[(4-propoxyphenyl)thio]benzenesulfonate IUPAC Name: sodium 5-[2-(1-hydroxytridec-2-ynyl)phenyl]-2-(4-propoxyphenyl)sulfanylbenzenesulfonate Traditional Name: sodium 5-[2-(1-hydroxytridec-2-ynyl)phenyl]-2-[(4-propoxyphenyl)thio]besylate Formula: C34H41NaO5S2 MolecularWeight: 616.80611

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C34H42O5S2.Na/c1-3-5-6-7-8-9-10-11-12-13-18-32(35)31-17-15-14-16-30(31)27-19-24-33(34(26-27)41(36,37)38)40-29-22-20-28(21-23-29)39-25-4-2;/h14-17,19-24,26,32,35H,3-12,25H2,1-2H3,(H,36,37,38);/q;+1/p-1