Molecule

ID:10131

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₄S
Molecular Mass
214.2383
Exact Mass
214.0299798
Charge
0
InChI
InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
HGGWOSYNRVOQJH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(C)c1ccc(cc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.2761297
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7541807
LogD (pH = 7.4)
-2.9797454
Log P
0.45130265
Molar Refractivity
51.3692
Polarizability
20.56783
Polar Surface Area
71.44
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation