Molecule

ID:22444

General Information
Structure
MolImage
Molecular Formula
C₆H₃Cl₃O₃S
Molecular Mass
261.51022
Exact Mass
259.886848
Charge
0
InChI
InChI=1S/C6H3Cl3O3S/c7-4-1-3(13(9,11)12)2-5(8)6(4)10/h1-2,10H
InChIKey
AELFLPJWVRGXKU-UHFFFAOYSA-N
Canonic Smiles
Oc1c(Cl)cc(cc1Cl)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1cc(c(c(c1)Cl)O)Cl)Cl
Calculated Properties
JChem
Acid pKa
4.6113896
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9150932
LogD (pH = 7.4)
0.8894172
Log P
2.8240728
Molar Refractivity
51.8427
Polarizability
21.070246
Polar Surface Area
54.37
Rotatable Bonds
1
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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