Molecule

ID:95683

General Information
Structure
Molecular Formula
C₉H₅ClF₆O₂S
Molecular Mass
326.6432192
Exact Mass
325.9602974
Charge
0
InChI
InChI=1S/C9H5ClF6O2S/c10-4-19(17,18)7-2-5(8(11,12)13)1-6(3-7)9(14,15)16/h1-3H,4H2
InChIKey
REJBLWKZAHZZKV-UHFFFAOYSA-N
Canonic Smiles
ClCS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric Smiles
S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCl
Calculated Properties
JChem
Acid pKa
18.96474
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3426213
LogD (pH = 7.4)
3.3426213
Log P
3.3426213
Molar Refractivity
56.0996
Polarizability
21.265457
Polar Surface Area
34.14
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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