Molecule

ID:22534

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrO₄S₂
Molecular Mass
313.18866
Exact Mass
311.91256277
Charge
0
InChI
InChI=1S/C8H9BrO4S2/c1-14(10,11)6-3-4-7(9)8(5-6)15(2,12)13/h3-5H,1-2H3
InChIKey
HVZSYPWJDNQYQL-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1S(=O)(=O)C)S(=O)(=O)C
Isomeric Smiles
c1(c(cc(cc1)S(=O)(=O)C)S(=O)(=O)C)Br
Calculated Properties
JChem
Acid pKa
19.331928
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.42261553
LogD (pH = 7.4)
0.42261553
Log P
0.42261553
Molar Refractivity
61.688
Polarizability
25.343267
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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