Molecule

ID:95045

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClF₃O₂S
Molecular Mass
258.6452496
Exact Mass
257.97291277
Charge
0
InChI
InChI=1S/C8H6ClF3O2S/c1-15(13,14)5-2-3-7(9)6(4-5)8(10,11)12/h2-4H,1H3
InChIKey
XQNSSMFXDYJAKF-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1C(F)(F)F)S(=O)(=O)C
Isomeric Smiles
FC(c1c(ccc(c1)S(=O)(=O)C)Cl)(F)F
Calculated Properties
JChem
Acid pKa
19.688793
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2954476
LogD (pH = 7.4)
2.2954476
Log P
2.2954476
Molar Refractivity
50.8401
Polarizability
19.633574
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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