Molecule

ID:52936

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁FO₃S
Molecular Mass
218.2452432
Exact Mass
218.04129343
Charge
0
InChI
InChI=1S/C9H11FO3S/c10-9-5-3-8(4-6-9)2-1-7-14(11,12)13/h3-6H,1-2,7H2,(H,11,12,13)
InChIKey
MPQHSGVLXLYLMF-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)CCCS(=O)(=O)O
Isomeric Smiles
c1c(ccc(c1)CCCS(=O)(=O)O)F
Calculated Properties
JChem
Acid pKa
-1.36882
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5841643
LogD (pH = 7.4)
-0.58417803
Log P
1.7922206
Molar Refractivity
50.8403
Polarizability
20.235237
Polar Surface Area
54.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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