Molecule

ID:88916

General Information
Structure
MolImage
Molecular Formula
C₇H₅Cl₃O₂S
Molecular Mass
259.5374
Exact Mass
257.90758344
Charge
0
InChI
InChI=1S/C7H5Cl3O2S/c8-6-1-2-7(9)5(3-6)4-13(10,11)12/h1-3H,4H2
InChIKey
DHIDMPXMRCSOHM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)CS(=O)(=O)Cl)Cl
Isomeric Smiles
S(=O)(=O)(Cc1c(ccc(c1)Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
17.38483
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.8897743
LogD (pH = 7.4)
2.8897743
Log P
2.8897743
Molar Refractivity
54.4492
Polarizability
22.16933
Polar Surface Area
34.14
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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