Molecule

ID:69062

General Information
Structure
Molecular Formula
C₉H₇F₃O₄S
Molecular Mass
268.2096896
Exact Mass
268.00171436
Charge
0
InChI
InChI=1S/C9H7F3O4S/c1-17(15,16)7-4-5(9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)
InChIKey
OGYBDKOCZVSHQI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F
Isomeric Smiles
C(=O)(c1c(cc(cc1)C(F)(F)F)S(=O)(=O)C)O
Calculated Properties
JChem
Acid pKa
2.2679927
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7059916
LogD (pH = 7.4)
-2.1697729
Log P
1.3489858
Molar Refractivity
53.2915
Polarizability
20.167358
Polar Surface Area
71.44
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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