Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA00000020
Common Name2,2,11,13,15-pentachloro-docosane-1,14-disulfate
Systematic Name2,2,11,13,15-pentachloro-docosane-1,14-disulfate
Synonyms-
Exact Mass
672.0686 (neutral)    Calculate m/z:
FormulaC22H41Cl5O8S2
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
PubChem CID56935793
InChIKeyXCQVIBNYJYFVME-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C22H41Cl5O8S2/c1-2-3-4-7-11-14-19(24)21(35-37(31,32)33)20(25)16-18(23)1
3-10-8-5-6-9-12-15-22(26,27)17-34-36(28,29)30/h18-21H,2-17H2,1H3,(H,28,29,30)(H,
31,32,33)
SMILESC(C)CCCCCC(Cl)C(OS(O)(=O)=O)C(Cl)CC(Cl)CCCCCCCCC(Cl)(Cl)COS(O)(=O)=O
MS Spectra-     
StatusActive
ReferencesNatural halogenated fatty acids: their analogues and derivatives
Valery M Dembitsky and Morris Srebnik
Progress in Lipid Research,41(4), 315-367 (2002)
Calculated physicochemical properties (?):
 Heavy Atoms37Rings0Aromatic Rings0Rotatable Bonds24
 van der Waals
Molecular Volume
572.55Topological Polar
Surface Area
127.20Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
8
 logP12.08Molar
Refractivity
155.07