Molecule

ID:77431

General Information
Structure
MolImage
Molecular Formula
C₅H₇ClO₄S₂
Molecular Mass
230.68968
Exact Mass
229.94742838
Charge
0
InChI
InChI=1S/C5H7ClO4S2/c1-4-2-11(7,8)3-5(4)12(6,9)10/h2-3H2,1H3
InChIKey
NLGRNCWNXPERJG-UHFFFAOYSA-N
Canonic Smiles
CC1=C(CS(=O)(=O)C1)S(=O)(=O)Cl
Isomeric Smiles
S1(=O)(=O)CC(=C(C1)S(=O)(=O)Cl)C
Calculated Properties
JChem
Acid pKa
11.089704
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.81852096
LogD (pH = 7.4)
-0.81860846
Log P
-0.81851983
Molar Refractivity
46.6906
Polarizability
19.470356
Polar Surface Area
68.28
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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