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

Systemtic Name: sodium 2-(4-octoxyphenyl)sulfanyl-5-[2-(1-oxidanyltridec-2-ynyl)phenyl]benzenesulfonate Openeye Name: sodium 5-[2-(1-hydroxytridec-2-ynyl)phenyl]-2-(4-octoxyphenyl)sulfanyl-benzenesulfonate CAS Name: sodium 5-[2-(1-hydroxytridec-2-ynyl)phenyl]-2-[(4-octoxyphenyl)thio]benzenesulfonate IUPAC Name: sodium 5-[2-(1-hydroxytridec-2-ynyl)phenyl]-2-(4-octoxyphenyl)sulfanylbenzenesulfonate Traditional Name: sodium 5-[2-(1-hydroxytridec-2-ynyl)phenyl]-2-[(4-octoxyphenyl)thio]besylate Formula: C39H51NaO5S2 MolecularWeight: 686.93901

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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)OCCCCCCCC)S(=O)(=O)[O-])O.[Na+]

Isomeric SMILES

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

InChI

InChI=1S/C39H52O5S2.Na/c1-3-5-7-9-11-12-13-14-15-17-23-37(40)36-22-19-18-21-35(36)32-24-29-38(39(31-32)46(41,42)43)45-34-27-25-33(26-28-34)44-30-20-16-10-8-6-4-2;/h18-19,21-22,24-29,31,37,40H,3-16,20,30H2,1-2H3,(H,41,42,43);/q;+1/p-1