2-(4-octoxyphenyl)sulfanyl-5-[2-(1-oxidanyltridec-2-ynyl)phenyl]benzenesulfonic acid

Systemtic Name: 2-(4-octoxyphenyl)sulfanyl-5-[2-(1-oxidanyltridec-2-ynyl)phenyl]benzenesulfonic acid Openeye Name: 5-[2-(1-hydroxytridec-2-ynyl)phenyl]-2-(4-octoxyphenyl)sulfanyl-benzenesulfonic acid CAS Name: 5-[2-(1-hydroxytridec-2-ynyl)phenyl]-2-[(4-octoxyphenyl)thio]benzenesulfonic acid IUPAC Name: 5-[2-(1-hydroxytridec-2-ynyl)phenyl]-2-(4-octoxyphenyl)sulfanylbenzenesulfonic acid Traditional Name: 5-[2-(1-hydroxytridec-2-ynyl)phenyl]-2-[(4-octoxyphenyl)thio]besylic acid Formula: C39H52O5S2 MolecularWeight: 664.95718

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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

Isomeric SMILES

CCCCCCCCCCC#CC(C1=CC=CC=C1C2=CC(=C(C=C2)SC3=CC=C(C=C3)OCCCCCCCC)S(=O)(=O)O)O

InChI

InChI=1S/C39H52O5S2/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)