Molecule

ID:54673

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₅S
Molecular Mass
250.65618
Exact Mass
249.970272
Charge
0
InChI
InChI=1S/C8H7ClO5S/c1-14-7-3-2-5(15(9,12)13)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
OUBZCDOQEMLMAB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(=O)O)S(=O)(=O)Cl
Isomeric Smiles
C(=O)(c1c(ccc(c1)S(=O)(=O)Cl)OC)O
Calculated Properties
JChem
Acid pKa
3.3655128
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.70105433
LogD (pH = 7.4)
-1.991917
Log P
1.4194605
Molar Refractivity
53.9716
Polarizability
21.440989
Polar Surface Area
80.67
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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