Molecule

ID:10067

General Information
Structure
MolImage
Molecular Formula
C₈H₈O₃S
Molecular Mass
184.21232
Exact Mass
184.01941512
Charge
0
InChI
InChI=1S/C8H8O3S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-6H,1H3
InChIKey
PSVPUHBSBYJSMQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(C)c1ccc(cc1)C=O
Calculated Properties
JChem
Acid pKa
19.674334
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5260567
LogD (pH = 7.4)
0.5260567
Log P
0.5260567
Molar Refractivity
46.6456
Polarizability
18.229858
Polar Surface Area
51.21
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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