Molecule

ID:8183

General Information
Structure
Molecular Formula
C₆H₂ClF₃O₂S
Molecular Mass
230.5920896
Exact Mass
229.94161264
Charge
0
InChI
InChI=1S/C6H2ClF3O2S/c7-13(11,12)6-2-4(9)3(8)1-5(6)10/h1-2H
InChIKey
STCZWXXRRTWRSK-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(c(cc1F)F)S(=O)(=O)Cl
Isomeric Smiles
c1c(c(cc(c1S(=O)(=O)Cl)F)F)F
Calculated Properties
JChem
Acid pKa
19.897018
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3476546
LogD (pH = 7.4)
2.3476546
Log P
2.3476546
Molar Refractivity
40.9014
Polarizability
16.008911
Polar Surface Area
34.14
Rotatable Bonds
1
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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