Molecule

ID:12303

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClO₄S₂
Molecular Mass
254.71108
Exact Mass
253.94742838
Charge
0
InChI
InChI=1S/C7H7ClO4S2/c1-13(9,10)6-3-2-4-7(5-6)14(8,11)12/h2-5H,1H3
InChIKey
CQEFJGDLGWJIRV-UHFFFAOYSA-N
Canonic Smiles
CS(=O)(=O)c1cccc(c1)S(=O)(=O)Cl
Isomeric Smiles
c1(cc(ccc1)S(=O)(=O)C)S(=O)(=O)Cl
Calculated Properties
JChem
Acid pKa
19.668102
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.7598574
LogD (pH = 7.4)
0.7598574
Log P
0.7598574
Molar Refractivity
54.2558
Polarizability
22.504911
Polar Surface Area
68.28
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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