Structure Database (LMSD)

Common Name
Docosanediol-1,14-disulfate
Systematic Name
Docosane-1,14-disulfate
Synonyms
  • Docosane-1,14-diyl bis(hydrogen sulfate)
LM ID
LMFA00000016
Status
Active
Exact Mass
Calculate m/z
502.263414
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
UUCGHXFCAGWVSX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H46O8S2/c1-2-3-4-5-13-16-19-22(30-32(26,27)28)20-17-14-11-9-7-6-8-10-12-15-18-21-29-31(23,24)25/h22H,2-21H2,1H3,(H,23,24,25)(H,26,27,28)
SMILES (Click to copy)
C(C)CCCCCCC(OS(O)(=O)=O)CCCCCCCCCCCCCOS(O)(=O)=O

References

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 496.50
Topological Polar Surface Area 127.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 9.50
Molar Refractivity 128.14

Admin

Created at
-
Updated at
-