Structure database (LMSD)

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LM IDLMPK13090003
Common NameDIDS (W)
Systematic Name-
Synonyms4,4'-diisothiocyanostilbene-2,2'-disulfonic acid
Exact Mass
453.9422 (neutral)    Calculate m/z:
FormulaC16H10N2O6S4
CategoryPolyketides [PK]
Main ClassAromatic polyketides [PK13]
Sub ClassDiphenyl ethers, biphenyls, dibenzyls and stilbenes [PK1309]
PubChem CID5281951
KEGG IDC11591
CHEBI ID4286
InChIKeyYSCNMFDFYJUPEF-OWOJBTEDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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+
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SMILES
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
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings2Aromatic Rings2Rotatable Bonds6
 van der Waals
Molecular Volume
358.58Topological Polar
Surface Area
133.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
8
 logP7.04Molar
Refractivity
107.10