Molecule

ID:22589

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₂O₂S
Molecular Mass
254.2525264
Exact Mass
254.02130694
Charge
0
InChI
InChI=1S/C12H8F2O2S/c13-11-7-6-10(8-12(11)14)17(15,16)9-4-2-1-3-5-9/h1-8H
InChIKey
XDVJSEPIPCJHKM-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1F)S(=O)(=O)c1ccccc1
Isomeric Smiles
c1(c(cc(cc1)S(=O)(=O)c1ccccc1)F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2134843
LogD (pH = 7.4)
3.2134843
Log P
3.2134843
Molar Refractivity
60.023
Polarizability
23.771944
Polar Surface Area
34.14
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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