Molecule

ID:40346

General Information
Structure
MolImage
Molecular Formula
C₁₃H₅F₅O₅S
Molecular Mass
368.232816
Exact Mass
367.97778536
Charge
0
InChI
InChI=1S/C13H5F5O5S/c14-7-8(15)10(17)12(11(18)9(7)16)23-24(21,22)6-3-1-2-5(4-6)13(19)20/h1-4H,(H,19,20)
InChIKey
IQNWRQIITAZQRE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.7143614
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7762326
LogD (pH = 7.4)
0.261534
Log P
3.5611644
Molar Refractivity
69.2786
Polarizability
26.342058
Polar Surface Area
80.67
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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