Molecule

ID:90555

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO₄S
Molecular Mass
248.68336
Exact Mass
247.99100745
Charge
0
InChI
InChI=1S/C9H9ClO4S/c1-14-9(11)8-4-2-7(3-5-8)6-15(10,12)13/h2-5H,6H2,1H3
InChIKey
VTQZPLOSFBIFGF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)CS(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(Cc1ccc(cc1)C(=O)OC)Cl
Calculated Properties
JChem
Acid pKa
18.349842
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6851621
LogD (pH = 7.4)
1.6851621
Log P
1.6851621
Molar Refractivity
56.8649
Polarizability
22.772728
Polar Surface Area
60.44
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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