sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-[1-oxidanyl-4-(11-oxidanylundecoxy)but-2-ynyl]phenyl]benzenesulfonate

Systemtic Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-[1-oxidanyl-4-(11-oxidanylundecoxy)but-2-ynyl]phenyl]benzenesulfonate Openeye Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-[1-hydroxy-4-(11-hydroxyundecoxy)but-2-ynyl]phenyl]benzenesulfonate CAS Name: sodium 2-[(4-butoxyphenyl)thio]-5-[2-[1-hydroxy-4-(11-hydroxyundecoxy)but-2-ynyl]phenyl]benzenesulfonate IUPAC Name: sodium 2-(4-butoxyphenyl)sulfanyl-5-[2-[1-hydroxy-4-(11-hydroxyundecoxy)but-2-ynyl]phenyl]benzenesulfonate Traditional Name: sodium 2-[(4-butoxyphenyl)thio]-5-[2-[1-hydroxy-4-(11-hydroxyundecoxy)but-2-ynyl]phenyl]besylate Formula: C37H47NaO7S2 MolecularWeight: 690.88465

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

Isomeric SMILES

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

InChI

InChI=1S/C37H48O7S2.Na/c1-2-3-28-44-31-20-22-32(23-21-31)45-36-24-19-30(29-37(36)46(40,41)42)33-16-11-12-17-34(33)35(39)18-15-27-43-26-14-10-8-6-4-5-7-9-13-25-38;/h11-12,16-17,19-24,29,35,38-39H,2-10,13-14,25-28H2,1H3,(H,40,41,42);/q;+1/p-1