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

Systemtic Name: 2-(4-hexoxyphenyl)sulfanyl-5-[2-(1-oxidanyltridec-2-ynyl)phenyl]benzenesulfonic acid Openeye Name: 2-(4-hexoxyphenyl)sulfanyl-5-[2-(1-hydroxytridec-2-ynyl)phenyl]benzenesulfonic acid CAS Name: 2-[(4-hexoxyphenyl)thio]-5-[2-(1-hydroxytridec-2-ynyl)phenyl]benzenesulfonic acid IUPAC Name: 2-(4-hexoxyphenyl)sulfanyl-5-[2-(1-hydroxytridec-2-ynyl)phenyl]benzenesulfonic acid Traditional Name: 2-[(4-hexoxyphenyl)thio]-5-[2-(1-hydroxytridec-2-ynyl)phenyl]besylic acid Formula: C37H48O5S2 MolecularWeight: 636.90402

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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

Isomeric SMILES

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

InChI

InChI=1S/C37H48O5S2/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)