Molecule

ID:18362

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClO₄S
Molecular Mass
248.68336
Exact Mass
247.99100745
Charge
0
InChI
InChI=1S/C9H9ClO4S/c10-7-1-3-8(4-2-7)15(13,14)6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
ZEYRBFCQZXZIQU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS(=O)(=O)c1ccc(cc1)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Cl)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1777945
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0133398
LogD (pH = 7.4)
-2.1644833
Log P
1.2847843
Molar Refractivity
55.5674
Polarizability
22.523245
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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