disodium [3-(13-methylpentadecyl)-5-sulfonatooxy-phenyl] sulfate

Systemtic Name: disodium [3-(13-methylpentadecyl)-5-sulfonatooxy-phenyl] sulfate Openeye Name: disodium [3-(13-methylpentadecyl)-5-sulfonatooxy-phenyl] sulfate CAS Name: disodium [3-(13-methylpentadecyl)-5-sulfonatooxyphenyl] sulfate IUPAC Name: disodium [3-(13-methylpentadecyl)-5-sulfonatooxyphenyl] sulfate Traditional Name: disodium [3-(13-methylpentadecyl)-5-sulfato-phenyl] sulfate Formula: C22H36Na2O8S2 MolecularWeight: 538.62598

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CCCCCCCCCCCCC1=CC(=CC(=C1)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CCC(C)CCCCCCCCCCCCC1=CC(=CC(=C1)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C22H38O8S2.2Na/c1-3-19(2)14-12-10-8-6-4-5-7-9-11-13-15-20-16-21(29-31(23,24)25)18-22(17-20)30-32(26,27)28;;/h16-19H,3-15H2,1-2H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2