Molecule

ID:32050

General Information
Structure
Molecular Formula
C₇H₅Cl₃O₂S
Molecular Mass
259.5374
Exact Mass
257.90758344
Charge
0
InChI
InChI=1S/C7H5Cl3O2S/c8-6-2-1-5(7(9)3-6)4-13(10,11)12/h1-3H,4H2
InChIKey
SNLHLLYEHFIELA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)CS(=O)(=O)Cl
Isomeric Smiles
C(S(=O)(=O)Cl)c1ccc(cc1Cl)Cl
Calculated Properties
JChem
Acid pKa
17.693827
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
22.173996
Polar Surface Area
34.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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