Molecule

ID:22122

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃O₃S
Molecular Mass
252.2102896
Exact Mass
252.00679974
Charge
0
InChI
InChI=1S/C9H7F3O3S/c1-16(14,15)8-3-2-7(9(10,11)12)4-6(8)5-13/h2-5H,1H3
InChIKey
FRJDFEMFIHFAHM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1S(=O)(=O)C)C(F)(F)F
Isomeric Smiles
c1(c(ccc(c1)C(F)(F)F)S(=O)(=O)C)C=O
Calculated Properties
JChem
Acid pKa
19.6181
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4039052
LogD (pH = 7.4)
1.4039052
Log P
1.4039052
Molar Refractivity
52.6193
Polarizability
19.59403
Polar Surface Area
51.21
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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