Molecule

ID:37612

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄S
Molecular Mass
214.2383
Exact Mass
214.0299798
Charge
0
InChI
InChI=1S/C9H10O4S/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChIKey
WGTYYNCSWCKXAI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(CCC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.3720636
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4335239
LogD (pH = 7.4)
-2.7290692
Log P
0.68073964
Molar Refractivity
50.7626
Polarizability
20.571598
Polar Surface Area
71.44
Rotatable Bonds
4
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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