Molecule

ID:61742

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₃S
Molecular Mass
218.65738
Exact Mass
217.98044276
Charge
0
InChI
InChI=1S/C8H7ClO3S/c9-5-1-2-8-6(3-5)7(10)4-13(8,11)12/h1-3,7,10H,4H2
InChIKey
RKSPUXNPAQVIRM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)C(O)CS2(=O)=O
Isomeric Smiles
S1(=O)(=O)c2c(C(C1)O)cc(cc2)Cl
Calculated Properties
JChem
Acid pKa
13.132907
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6906806
LogD (pH = 7.4)
0.6906798
Log P
0.6906806
Molar Refractivity
48.8869
Polarizability
20.011948
Polar Surface Area
54.37
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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