sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-[1-oxidanyl-4-(5-oxidanylpentoxy)but-2-ynyl]phenyl]benzenesulfonate

Systemtic Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-[1-oxidanyl-4-(5-oxidanylpentoxy)but-2-ynyl]phenyl]benzenesulfonate Openeye Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-[1-hydroxy-4-(5-hydroxypentoxy)but-2-ynyl]phenyl]benzenesulfonate CAS Name: sodium 2-[(4-butoxyphenyl)thio]-5-[2-[1-hydroxy-4-(5-hydroxypentoxy)but-2-ynyl]phenyl]benzenesulfonate IUPAC Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-[1-hydroxy-4-(5-hydroxypentoxy)but-2-ynyl]phenyl]benzenesulfonate Traditional Name: sodium 2-[(4-butoxyphenyl)thio]-5-[2-[1-hydroxy-4-(5-hydroxypentoxy)but-2-ynyl]phenyl]besylate Formula: C31H35NaO7S2 MolecularWeight: 606.72517

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)SC2=C(C=C(C=C2)C3=CC=CC=C3C(C#CCOCCCCCO)O)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CCCCOC1=CC=C(C=C1)SC2=C(C=C(C=C2)C3=CC=CC=C3C(C#CCOCCCCCO)O)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C31H36O7S2.Na/c1-2-3-22-38-25-14-16-26(17-15-25)39-30-18-13-24(23-31(30)40(34,35)36)27-10-5-6-11-28(27)29(33)12-9-21-37-20-8-4-7-19-32;/h5-6,10-11,13-18,23,29,32-33H,2-4,7-8,19-22H2,1H3,(H,34,35,36);/q;+1/p-1