sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-[1-oxidanyl-4-(3-oxidanylpropoxy)but-2-ynyl]phenyl]benzenesulfonate

Systemtic Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-[1-oxidanyl-4-(3-oxidanylpropoxy)but-2-ynyl]phenyl]benzenesulfonate Openeye Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-[1-hydroxy-4-(3-hydroxypropoxy)but-2-ynyl]phenyl]benzenesulfonate CAS Name: sodium 2-[(4-butoxyphenyl)thio]-5-[2-[1-hydroxy-4-(3-hydroxypropoxy)but-2-ynyl]phenyl]benzenesulfonate IUPAC Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-[1-hydroxy-4-(3-hydroxypropoxy)but-2-ynyl]phenyl]benzenesulfonate Traditional Name: sodium 2-[(4-butoxyphenyl)thio]-5-[2-[1-hydroxy-4-(3-hydroxypropoxy)but-2-ynyl]phenyl]besylate Formula: C29H31NaO7S2 MolecularWeight: 578.67201

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

Isomeric SMILES

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

InChI

InChI=1S/C29H32O7S2.Na/c1-2-3-20-36-23-12-14-24(15-13-23)37-28-16-11-22(21-29(28)38(32,33)34)25-8-4-5-9-26(25)27(31)10-6-18-35-19-7-17-30;/h4-5,8-9,11-16,21,27,30-31H,2-3,7,17-20H2,1H3,(H,32,33,34);/q;+1/p-1