Molecule

ID:12281

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₃S
Molecular Mass
218.65738
Exact Mass
217.98044276
Charge
0
InChI
InChI=1S/C8H7ClO3S/c1-13(11,12)8-4-7(9)3-2-6(8)5-10/h2-5H,1H3
InChIKey
LYCOENXVGOGBIL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1S(=O)(=O)C)Cl
Isomeric Smiles
C(=O)c1c(cc(cc1)Cl)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.603521
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1301013
LogD (pH = 7.4)
1.1301013
Log P
1.1301013
Molar Refractivity
51.4504
Polarizability
20.17063
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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