Molecule

ID:7916

General Information
Structure
Molecular Formula
C₇H₇BrO₂S
Molecular Mass
235.09828
Exact Mass
233.93501246
Charge
0
InChI
InChI=1S/C7H7BrO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
InChIKey
FJLFSYRGFJDJMQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
CS(=O)(=O)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
19.696043
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.582307
LogD (pH = 7.4)
1.582307
Log P
1.582307
Molar Refractivity
47.6844
Polarizability
19.210299
Polar Surface Area
34.14
Rotatable Bonds
1
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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