Molecule

ID:4341

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃O₂S
Molecular Mass
222.1843096
Exact Mass
221.99623506
Charge
0
InChI
InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2
InChIKey
TXBBUSUXYMIVOS-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)CC(=O)c1cccs1
Isomeric Smiles
FC(F)(F)C(=O)CC(=O)c1cccs1
Calculated Properties
JChem
Acid pKa
7.17179
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.7888136
LogD (pH = 7.4)
2.3684826
Log P
2.7979574
Molar Refractivity
44.2561
Polarizability
16.166302
Polar Surface Area
34.14
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.37
LOG S
-3.47
Solubility (Water)
7.52e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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