Molecule

ID:98461

General Information
Structure
Molecular Formula
C₈H₅F₃O₂S
Molecular Mass
222.1843096
Exact Mass
221.99623506
Charge
0
InChI
InChI=1S/C8H5F3O2S/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChIKey
IVGAPIVNQABETQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)SC(F)(F)F
Isomeric Smiles
S(c1cc(ccc1)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.9108682
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0043335
LogD (pH = 7.4)
0.39161256
Log P
3.599555
Molar Refractivity
46.2997
Polarizability
17.068378
Polar Surface Area
37.3
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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