DIPOTASSIUM 4-[(3-OXOBENZO[B]THIEN-2(3H)-YLIDENE)METHYL]BENZENE-1,3-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID7070393

Structure

InChI Key AIBIVZAIWJQMFK-UHFFFAOYSA-L
Smiles [K+].[K+].O=C1C(SC=2C=CC=CC12)=CC3=CC=C(C=C3S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1/C15H10O7S3.2K/c16-15-11-3-1-2-4-12(11)23-13(15)7-9-5-6-10(24(17,18)19)8-14(9)25(20,21)22;;/h1-8H,(H,17,18,19)(H,20,21,22);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10O7S3
Molecular Weight 473.87
AlogP -4.17
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 3.0
Polar Surface Area 131.47
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 66096-13-7
NORMAN SUSDAT
PubChem 105264
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