Molecule

ID:6046

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₃S
Molecular Mass
184.21232
Exact Mass
184.01941512
Charge
0
InChI
InChI=1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2
InChIKey
CILDJVVXNMDAGY-UHFFFAOYSA-N
Canonic Smiles
C=CS(=O)(=O)Oc1ccccc1
Isomeric Smiles
c1ccc(cc1)OS(=O)(=O)C=C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8078935
LogD (pH = 7.4)
1.8078935
Log P
1.8078935
Molar Refractivity
44.9484
Polarizability
18.624537
Polar Surface Area
43.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.6
LOG S
-2.43
Solubility (Water)
6.91e-01 g/l
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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