Molecule

ID:54813

General Information
Structure
Molecular Formula
C₆H₅KO₅S₂
Molecular Mass
260.3292
Exact Mass
259.92154694
Charge
0
InChI
InChI=1S/C6H6O5S2.K/c7-4-1-2-5(8)6(3-4)12-13(9,10)11;/h1-3,7-8H,(H,9,10,11);/q;+1/p-1
InChIKey
TXYFYFKMTXKQID-UHFFFAOYSA-M
Canonic Smiles
Oc1ccc(cc1SS(=O)(=O)[O-])O.[K+]
Isomeric Smiles
c1cc(cc(c1O)SS(=O)(=O)[O-])O.[K+]
Calculated Properties
JChem
Acid pKa
-2.1252708
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.6646436
LogD (pH = 7.4)
-0.66763544
Log P
1.711791
Molar Refractivity
45.2764
Polarizability
19.293608
Polar Surface Area
97.66
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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