Molecule

ID:12292

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClO₄S
Molecular Mass
236.67266
Exact Mass
235.99100745
Charge
0
InChI
InChI=1S/C8H7ClO3S.H2O/c1-13(11,12)7-3-2-6(5-10)8(9)4-7;/h2-5H,1H3;1H2
InChIKey
QFOMSQSGICPTDE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1Cl)S(=O)(=O)C.O
Isomeric Smiles
C(=O)c1c(cc(cc1)S(=O)(=O)C)Cl.O
Calculated Properties
JChem
Acid pKa
19.661007
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1301013
LogD (pH = 7.4)
1.1301013
Log P
1.1301013
Molar Refractivity
51.4504
Polarizability
20.179386
Polar Surface Area
51.21
Rotatable Bonds
2
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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