Molecule

ID:22116

General Information
Structure
MolImage
Molecular Formula
C₈H₉FO₃S
Molecular Mass
204.2186632
Exact Mass
204.02564337
Charge
0
InChI
InChI=1S/C8H9FO3S/c1-12-6-4-3-5-7(8(6)9)13(2,10)11/h3-5H,1-2H3
InChIKey
RKTXVHQUZZSLMP-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1F)S(=O)(=O)C
Isomeric Smiles
c1c(c(c(cc1)OC)F)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.529577
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.79858506
LogD (pH = 7.4)
0.79858506
Log P
0.79858506
Molar Refractivity
46.7412
Polarizability
18.605217
Polar Surface Area
43.37
Rotatable Bonds
2
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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