Molecule
ID:123715
General Information
Molecular Formula
C₉H₈Cl₂O₄S
Molecular Mass
283.12842
Exact Mass
281.9520351
Charge
0
InChI
InChI=1S/C9H8Cl2O4S/c10-7-2-1-6(5-8(7)11)16(14,15)4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKey
XEPXUQVDJALYCH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS(=O)(=O)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)Cl)Cl)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.0381935
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.5388154
LogD (pH = 7.4)
-1.58105
Log P
1.888829
Molar Refractivity
60.3722
Polarizability
24.5173
Polar Surface Area
71.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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