Molecule

ID:17791

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄S
Molecular Mass
214.2383
Exact Mass
214.0299798
Charge
0
InChI
InChI=1S/C9H10O4S/c10-9(11)7-14(12,13)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChIKey
HPWAJMXOEYIERK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CS(=O)(=O)Cc1ccccc1
Isomeric Smiles
C(c1ccccc1)S(=O)(=O)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.5380404
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4448328
LogD (pH = 7.4)
-2.8534307
Log P
0.51024157
Molar Refractivity
50.8982
Polarizability
20.60409
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
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Molecule Details
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References
Bioactivity
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