Molecule

ID:93081

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClF₃O₂S
Molecular Mass
272.6718296
Exact Mass
271.98856284
Charge
0
InChI
InChI=1S/C9H8ClF3O2S/c1-16(14,15)7-3-2-6(5-10)8(4-7)9(11,12)13/h2-4H,5H2,1H3
InChIKey
PLMQGTUDXNINPI-UHFFFAOYSA-N
Canonic Smiles
ClCc1ccc(cc1C(F)(F)F)S(=O)(=O)C
Isomeric Smiles
FC(c1c(ccc(c1)S(=O)(=O)C)CCl)(F)F
Calculated Properties
JChem
Acid pKa
19.685879
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.278645
LogD (pH = 7.4)
2.278645
Log P
2.278645
Molar Refractivity
55.9022
Polarizability
21.354223
Polar Surface Area
34.14
Rotatable Bonds
3
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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