Molecule

ID:37619

General Information
Structure
Molecular Formula
C₉H₉ClO₄S
Molecular Mass
248.68336
Exact Mass
247.99100745
Charge
0
InChI
InChI=1S/C9H9ClO4S/c10-8-3-1-7(2-4-8)5-15(13,14)6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
YYXBXAYHHCTPEF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CS(=O)(=O)Cc1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(CC(=O)O)Cc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
3.2674954
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0993699
LogD (pH = 7.4)
-2.3184986
Log P
1.1142862
Molar Refractivity
55.703
Polarizability
22.546604
Polar Surface Area
71.44
Rotatable Bonds
4
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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