Molecule

ID:17586

General Information
Structure
Molecular Formula
C₉H₉FO₄S
Molecular Mass
232.2287632
Exact Mass
232.02055799
Charge
0
InChI
InChI=1S/C9H9FO4S/c10-7-1-3-8(4-2-7)15(13,14)6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
AUOJGJQMJQUYSP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS(=O)(=O)c1ccc(cc1)F
Isomeric Smiles
c1(S(=O)(=O)CCC(=O)O)ccc(cc1)F
Calculated Properties
JChem
Acid pKa
3.1416335
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5084815
LogD (pH = 7.4)
-2.6317158
Log P
0.82344157
Molar Refractivity
50.979
Polarizability
20.362768
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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