Molecule

ID:18311

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₄S
Molecular Mass
234.65678
Exact Mass
233.97535738
Charge
0
InChI
InChI=1S/C8H7ClO4S/c1-13-8(10)6-3-2-4-7(5-6)14(9,11)12/h2-5H,1H3
InChIKey
SQIBNKUEUWGZBH-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1cc(C(=O)OC)ccc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9230258
LogD (pH = 7.4)
1.9230258
Log P
1.9230258
Molar Refractivity
52.2775
Polarizability
20.919153
Polar Surface Area
60.44
Rotatable Bonds
3
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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