Molecule

ID:10128

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₄S
Molecular Mass
200.21172
Exact Mass
200.01432974
Charge
0
InChI
InChI=1S/C8H8O4S/c1-13(11,12)7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey
BZSXEZOLBIJVQK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1c(C(=O)O)cccc1)C
Calculated Properties
JChem
Acid pKa
2.3006685
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.5618644
LogD (pH = 7.4)
-3.0467956
Log P
0.47113726
Molar Refractivity
47.3178
Polarizability
18.72366
Polar Surface Area
71.44
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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