Molecule

ID:12272

General Information
Structure
MolImage
Molecular Formula
C₈H₇FO₄S
Molecular Mass
218.2021832
Exact Mass
218.00490792
Charge
0
InChI
InChI=1S/C8H7FO4S/c1-14(12,13)7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
UYODNSHQTPLEAS-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)C(=O)O)S(=O)(=O)C
Isomeric Smiles
C(=O)(c1c(ccc(c1)F)S(=O)(=O)C)O
Calculated Properties
JChem
Acid pKa
1.9334404
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.6328664
LogD (pH = 7.4)
-2.9106388
Log P
0.6138392
Molar Refractivity
47.5342
Polarizability
18.533297
Polar Surface Area
71.44
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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