Molecule

ID:9799

General Information
Structure
Molecular Formula
C₈H₁₀O₂S
Molecular Mass
170.2288
Exact Mass
170.04015056
Charge
0
InChI
InChI=1S/C8H10O2S/c1-7-3-5-8(6-4-7)11(2,9)10/h3-6H,1-2H3
InChIKey
YYDNBUBMBZRNQQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
CS(=O)(=O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
19.716593
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3269757
LogD (pH = 7.4)
1.3269757
Log P
1.3269757
Molar Refractivity
45.1028
Polarizability
18.070139
Polar Surface Area
34.14
Rotatable Bonds
1
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