Molecule

ID:76340

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClO₄S
Molecular Mass
220.6302
Exact Mass
219.95970732
Charge
0
InChI
InChI=1S/C7H5ClO4S/c8-13(11,12)6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKey
PTCSSXYPZOFISK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)S(=O)(=O)Cl
Isomeric Smiles
O=C(c1ccc(cc1)S(=O)(=O)Cl)O
Calculated Properties
JChem
Acid pKa
3.459848
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.4531094
LogD (pH = 7.4)
-1.809861
Log P
1.5771317
Molar Refractivity
47.5084
Polarizability
18.8764
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
No Data Available
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Molecule Details
References
Bioactivity
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