sodium [2,3,5-trimethyl-4-oxidanyl-6-(12-oxidanyldodeca-5,10-diynyl)phenyl] sulfate

Systemtic Name: sodium [2,3,5-trimethyl-4-oxidanyl-6-(12-oxidanyldodeca-5,10-diynyl)phenyl] sulfate Openeye Name: sodium [4-hydroxy-2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-phenyl] sulfate CAS Name: sodium [4-hydroxy-2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethylphenyl] sulfate IUPAC Name: sodium [4-hydroxy-2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethylphenyl] sulfate Traditional Name: sodium [4-hydroxy-2-(12-hydroxydodeca-5,10-diynyl)-3,5,6-trimethyl-phenyl] sulfate Formula: C21H27NaO6S MolecularWeight: 430.49025

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C(=C1O)C)CCCCC#CCCCC#CCO)OS(=O)(=O)[O-])C.[Na+]

Isomeric SMILES

CC1=C(C(=C(C(=C1O)C)CCCCC#CCCCC#CCO)OS(=O)(=O)[O-])C.[Na+]

InChI

InChI=1S/C21H28O6S.Na/c1-16-17(2)21(27-28(24,25)26)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22;/h22-23H,5,7-10,12,14-15H2,1-3H3,(H,24,25,26);/q;+1/p-1