Molecule

ID:37624

General Information
Structure
MolImage
Molecular Formula
C₉H₉FO₄S
Molecular Mass
232.2287632
Exact Mass
232.02055799
Charge
0
InChI
InChI=1S/C9H9FO4S/c10-8-3-1-7(2-4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
STQLDAZMDJUSKV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CS(=O)(=O)Cc1ccc(cc1)F
Isomeric Smiles
S(=O)(=O)(CC(=O)O)Cc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
3.2426739
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5841681
LogD (pH = 7.4)
-2.784683
Log P
0.6529435
Molar Refractivity
51.1146
Polarizability
20.394384
Polar Surface Area
71.44
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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