Molecule
ID:61423
General Information
Molecular Formula
C₈H₆ClF₃O₃S
Molecular Mass
274.6446496
Exact Mass
273.96782739
Charge
0
InChI
InChI=1S/C8H6ClF3O3S/c9-16(13,14)5-6-1-3-7(4-2-6)15-8(10,11)12/h1-4H,5H2
InChIKey
PMHRLICMFSITAR-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1ccc(cc1)CS(=O)(=O)Cl)(F)F
Isomeric Smiles
C(S(=O)(=O)Cl)c1ccc(cc1)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
18.877798
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1127965
LogD (pH = 7.4)
3.1127965
Log P
3.1127965
Molar Refractivity
47.9099
Polarizability
20.461254
Polar Surface Area
43.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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