Molecule

ID:94440

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClF₃O₂S
Molecular Mass
272.6718296
Exact Mass
271.98856284
Charge
0
InChI
InChI=1S/C9H8ClF3O2S/c10-4-5-16(14,15)8-3-1-2-7(6-8)9(11,12)13/h1-3,6H,4-5H2
InChIKey
YUZZZNBYRRMSPV-UHFFFAOYSA-N
Canonic Smiles
ClCCS(=O)(=O)c1cccc(c1)C(F)(F)F
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1)C(F)(F)F)CCCl
Calculated Properties
JChem
Acid pKa
18.89247
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.508082
LogD (pH = 7.4)
2.508082
Log P
2.508082
Molar Refractivity
54.882
Polarizability
21.357424
Polar Surface Area
34.14
Rotatable Bonds
4
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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