Molecule

ID:98508

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₅O₃S
Molecular Mass
288.191216
Exact Mass
287.98795612
Charge
0
InChI
InChI=1S/C9H5F5O3S/c10-5-1-2-7(11)6(3-5)8(15)4-18(16,17)9(12,13)14/h1-3H,4H2
InChIKey
NDXMJEMCYZEIMG-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)C(=O)CS(=O)(=O)C(F)(F)F)F
Isomeric Smiles
Fc1c(cc(cc1)F)C(=O)CS(=O)(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.8784828
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1739877
LogD (pH = 7.4)
0.003387976
Log P
2.7816327
Molar Refractivity
50.4485
Polarizability
19.513374
Polar Surface Area
51.21
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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