Molecule

ID:93441

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₅O₂S
Molecular Mass
248.170416
Exact Mass
247.9930415
Charge
0
InChI
InChI=1S/C7H5F5O2S/c8-15(9,10,11,12)6-3-1-5(2-4-6)7(13)14/h1-4H,(H,13,14)
InChIKey
KNXWKVQRYPQFOT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)S(F)(F)(F)(F)F
Isomeric Smiles
S(c1ccc(cc1)C(=O)O)(F)(F)(F)(F)F
Calculated Properties
JChem
Acid pKa
2.355924
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.41145405
LogD (pH = 7.4)
-0.21747868
Log P
3.4451
Molar Refractivity
45.9928
Polarizability
16.570715
Polar Surface Area
37.3
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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