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

Systemtic Name: 2-(4-ethoxyphenyl)sulfanyl-5-[2-(1-oxidanyltridec-2-ynyl)phenyl]benzenesulfonic acid Openeye Name: 2-(4-ethoxyphenyl)sulfanyl-5-[2-(1-hydroxytridec-2-ynyl)phenyl]benzenesulfonic acid CAS Name: 2-[(4-ethoxyphenyl)thio]-5-[2-(1-hydroxytridec-2-ynyl)phenyl]benzenesulfonic acid IUPAC Name: 2-(4-ethoxyphenyl)sulfanyl-5-[2-(1-hydroxytridec-2-ynyl)phenyl]benzenesulfonic acid Traditional Name: 5-[2-(1-hydroxytridec-2-ynyl)phenyl]-2-(p-phenetylthio)besylic acid Formula: C33H40O5S2 MolecularWeight: 580.7977

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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)OCC)S(=O)(=O)O)O

Isomeric SMILES

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

InChI

InChI=1S/C33H40O5S2/c1-3-5-6-7-8-9-10-11-12-13-18-31(34)30-17-15-14-16-29(30)26-19-24-32(33(25-26)40(35,36)37)39-28-22-20-27(21-23-28)38-4-2/h14-17,19-25,31,34H,3-12H2,1-2H3,(H,35,36,37)