Molecule

ID:11326

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClO₄S
Molecular Mass
288.74722
Exact Mass
288.02230758
Charge
0
InChI
InChI=1S/C12H13ClO4S/c13-9-3-5-10(6-4-9)18(16,17)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)
InChIKey
UVFIGUUIPQNZBK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCCC1)S(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
C1CCC(C1)(C(=O)O)S(=O)(=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.111452
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.57499206
LogD (pH = 7.4)
-0.5247679
Log P
2.934999
Molar Refractivity
67.155
Polarizability
27.280123
Polar Surface Area
71.44
Rotatable Bonds
3
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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