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

Systemtic Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-(1-oxidanyltridec-2-ynyl)phenyl]benzenesulfonate Openeye Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-(1-hydroxytridec-2-ynyl)phenyl]benzenesulfonate CAS Name: sodium 2-[(4-butoxyphenyl)thio]-5-[2-(1-hydroxytridec-2-ynyl)phenyl]benzenesulfonate IUPAC Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-(1-hydroxytridec-2-ynyl)phenyl]benzenesulfonate Traditional Name: sodium 2-[(4-butoxyphenyl)thio]-5-[2-(1-hydroxytridec-2-ynyl)phenyl]besylate Formula: C35H43NaO5S2 MolecularWeight: 630.83269

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

Isomeric SMILES

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

InChI

InChI=1S/C35H44O5S2.Na/c1-3-5-7-8-9-10-11-12-13-14-19-33(36)32-18-16-15-17-31(32)28-20-25-34(35(27-28)42(37,38)39)41-30-23-21-29(22-24-30)40-26-6-4-2;/h15-18,20-25,27,33,36H,3-13,26H2,1-2H3,(H,37,38,39);/q;+1/p-1