Molecule

ID:112294

General Information
Structure
MolImage
Molecular Formula
C₇H₈O₃S
Molecular Mass
172.20162
Exact Mass
172.01941512
Charge
0
InChI
InChI=1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)
InChIKey
NIXKBAZVOQAHGC-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)Cc1ccccc1
Isomeric Smiles
OS(=O)(=O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
-0.9846171
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4600763
LogD (pH = 7.4)
-1.4601096
Log P
0.9162888
Molar Refractivity
41.2679
Polarizability
16.8184
Polar Surface Area
54.37
Rotatable Bonds
2
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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