Molecule

ID:56153

General Information
Structure
MolImage
Molecular Formula
C₉H₈Cl₂O₄S
Molecular Mass
283.12842
Exact Mass
281.9520351
Charge
0
InChI
InChI=1S/C9H8Cl2O4S/c10-6-1-2-7(11)8(5-6)16(14,15)4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKey
UPRCODWHIATPJS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl
Isomeric Smiles
c1cc(cc(S(=O)(=O)CCC(=O)O)c1Cl)Cl
Calculated Properties
JChem
Acid pKa
3.051595
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.52650225
LogD (pH = 7.4)
-1.5793086
Log P
1.888829
Molar Refractivity
60.3722
Polarizability
24.506353
Polar Surface Area
71.44
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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