Molecule

ID:89902

General Information
Structure
Molecular Formula
C₈H₇ClO₄S
Molecular Mass
234.65678
Exact Mass
233.97535738
Charge
0
InChI
InChI=1S/C8H7ClO4S/c9-14(12,13)7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
FQSSPHAFXLRJBR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)CC(=O)O)Cl
Calculated Properties
JChem
Acid pKa
2.8277395
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0593895
LogD (pH = 7.4)
-1.93451
Log P
1.5572971
Molar Refractivity
51.5598
Polarizability
20.709438
Polar Surface Area
71.44
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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