Molecule

ID:2822

General Information
Structure
MolImage
Molecular Formula
C₇H₈O₃S
Molecular Mass
172.20162
Exact Mass
172.01941512
Charge
0
InChI
InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
InChIKey
JOXIMZWYDAKGHI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)O
Isomeric Smiles
Cc1ccc(cc1)S(=O)(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.71
LogD (pH = 5.5)
-0.71
Log P
1.67
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
-2.14
Polar Surface Area
54.37
Polarizability
16.55
Molar Refractivity
41.72
LOG S
-1.63
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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