Molecule

ID:18035

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClO₄S
Molecular Mass
262.70994
Exact Mass
262.00665751
Charge
0
InChI
InChI=1S/C10H11ClO4S/c11-9-3-1-8(2-4-9)7-16(14,15)6-5-10(12)13/h1-4H,5-7H2,(H,12,13)
InChIKey
WGTISTYYALRTAP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS(=O)(=O)Cc1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(CCC(=O)O)Cc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
3.6530066
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.79727685
LogD (pH = 7.4)
-2.2768786
Log P
1.0469205
Molar Refractivity
60.5684
Polarizability
24.365812
Polar Surface Area
71.44
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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