Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA00000024
Common Name-
Systematic Name2,12,14,16,17-pentachlorotetracosane-1,15-disulfate
Synonyms-
Exact Mass
700.0999 (neutral)    Calculate m/z:
FormulaC24H45Cl5O8S2
CategoryFatty Acyls [FA]
Main ClassOther Fatty Acyls [FA00]
Sub Class-
PubChem Compound ID (CID)56935797
InChIKeyWAZWQAUPFQVNCE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H45Cl5O8S2/c1-2-3-4-8-13-16-21(27)23(29)24(37-39(33,34)35)22(28)17-1
9(25)14-11-9-6-5-7-10-12-15-20(26)18-36-38(30,31)32/h19-24H,2-18H2,1H3,(H,30,31,
32)(H,33,34,35)
SMILESC(CCC)CCCC(Cl)C(Cl)C(OS(O)(=O)=O)C(Cl)CC(Cl)CCCCCCCCCC(Cl)COS(O)(=O)=O
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 Atoms39Rings0Aromatic Rings0Rotatable Bonds26
 van der Waals
Molecular Volume
607.15Topological Polar
Surface Area
127.20Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
8
 logP12.80Molar
Refractivity
165.05