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

Systemtic Name: sodium 2-(4-hexoxyphenyl)sulfanyl-5-[2-(1-oxidanyltridec-2-ynyl)phenyl]benzenesulfonate Openeye Name: sodium 2-(4-hexoxyphenyl)sulfanyl-5-[2-(1-hydroxytridec-2-ynyl)phenyl]benzenesulfonate CAS Name: sodium 2-[(4-hexoxyphenyl)thio]-5-[2-(1-hydroxytridec-2-ynyl)phenyl]benzenesulfonate IUPAC Name: sodium 2-(4-hexoxyphenyl)sulfanyl-5-[2-(1-hydroxytridec-2-ynyl)phenyl]benzenesulfonate Traditional Name: sodium 2-[(4-hexoxyphenyl)thio]-5-[2-(1-hydroxytridec-2-ynyl)phenyl]besylate Formula: C37H47NaO5S2 MolecularWeight: 658.88585

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

Isomeric SMILES

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

InChI

InChI=1S/C37H48O5S2.Na/c1-3-5-7-9-10-11-12-13-14-15-21-35(38)34-20-17-16-19-33(34)30-22-27-36(37(29-30)44(39,40)41)43-32-25-23-31(24-26-32)42-28-18-8-6-4-2;/h16-17,19-20,22-27,29,35,38H,3-14,18,28H2,1-2H3,(H,39,40,41);/q;+1/p-1