Molecule

ID:10130

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClO₄S
Molecular Mass
234.65678
Exact Mass
233.97535738
Charge
0
InChI
InChI=1S/C8H7ClO4S/c1-14(12,13)5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
InChIKey
CTTWSFIIFMWHLQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1Cl)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(C)c1ccc(c(c1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.5485528
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7749251
LogD (pH = 7.4)
-2.4340775
Log P
1.075182
Molar Refractivity
52.1226
Polarizability
20.698647
Polar Surface Area
71.44
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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