Molecule

ID:22436

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₃S
Molecular Mass
218.65738
Exact Mass
217.98044276
Charge
0
InChI
InChI=1S/C8H7ClO3S/c1-6(10)7-2-4-8(5-3-7)13(9,11)12/h2-5H,1H3
InChIKey
FXVDNCRTKXMSEZ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(cc1)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(C(=O)C)cc1)Cl
Calculated Properties
JChem
Acid pKa
15.583576
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4771963
LogD (pH = 7.4)
1.4771963
Log P
1.4771963
Molar Refractivity
50.655
Polarizability
20.172537
Polar Surface Area
51.21
Rotatable Bonds
2
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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