Molecule

ID:100743

General Information
Structure
Molecular Formula
C₆H₅FO₃S
Molecular Mass
176.1655032
Exact Mass
175.99434324
Charge
0
InChI
InChI=1S/C6H5FO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
InChIKey
WVSYONICNIDYBE-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)S(=O)(=O)O
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)F)O
Calculated Properties
JChem
Acid pKa
-2.9987931
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.079544
LogD (pH = 7.4)
-1.0795443
Log P
1.2968545
Molar Refractivity
36.8969
Polarizability
14.761848
Polar Surface Area
54.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation