Structure Database (LMSD)

Common Name
DIDS
Systematic Name
Synonyms
  • 4,4'-diisothiocyanostilbene-2,2'-disulfonic acid
LM ID
LMPK13090003
Status
Active
Exact Mass
Calculate m/z
453.942176
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)
YSCNMFDFYJUPEF-OWOJBTEDSA-N
InChi (Click to copy)
InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+
SMILES (Click to copy)
C1(N=C=S)=CC=C(/C=C/C2=C(S(O)(=O)=O)C=C(N=C=S)C=C2)C(S(O)(=O)=O)=C1

References

Other Databases

Wikipedia
KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 358.58
Topological Polar Surface Area 133.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 7.04
Molar Refractivity 107.10

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Created at
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Updated at
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