sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-[1-oxidanyl-4-(7-oxidanylheptoxy)but-2-ynyl]phenyl]benzenesulfonate

Systemtic Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-[1-oxidanyl-4-(7-oxidanylheptoxy)but-2-ynyl]phenyl]benzenesulfonate Openeye Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-[1-hydroxy-4-(7-hydroxyheptoxy)but-2-ynyl]phenyl]benzenesulfonate CAS Name: sodium 2-[(4-butoxyphenyl)thio]-5-[2-[1-hydroxy-4-(7-hydroxyheptoxy)but-2-ynyl]phenyl]benzenesulfonate IUPAC Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-[1-hydroxy-4-(7-hydroxyheptoxy)but-2-ynyl]phenyl]benzenesulfonate Traditional Name: sodium 2-[(4-butoxyphenyl)thio]-5-[2-[1-hydroxy-4-(7-hydroxyheptoxy)but-2-ynyl]phenyl]besylate Formula: C33H39NaO7S2 MolecularWeight: 634.77833

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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#CCOCCCCCCCO)O)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

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

InChI

InChI=1S/C33H40O7S2.Na/c1-2-3-24-40-27-16-18-28(19-17-27)41-32-20-15-26(25-33(32)42(36,37)38)29-12-7-8-13-30(29)31(35)14-11-23-39-22-10-6-4-5-9-21-34;/h7-8,12-13,15-20,25,31,34-35H,2-6,9-10,21-24H2,1H3,(H,36,37,38);/q;+1/p-1