Molecule

ID:79241

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₆Cl₆O₆S
Molecular Mass
621.14184
Exact Mass
617.87987531
Charge
0
InChI
InChI=1S/C22H16Cl6O6S/c1-9-5-13(6-10(2)17(9)33-21(29)15(23)19(25)26)35(31,32)14-7-11(3)18(12(4)8-14)34-22(30)16(24)20(27)28/h5-8H,1-4H3
InChIKey
PVNKFODPTUEZNJ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=C(Cl)Cl)Cl)Oc1c(C)cc(cc1C)S(=O)(=O)c1cc(C)c(c(c1)C)OC(=O)C(=C(Cl)Cl)Cl
Isomeric Smiles
S(=O)(=O)(c1cc(c(c(c1)C)OC(=O)C(=C(Cl)Cl)Cl)C)c1cc(c(c(c1)C)OC(=O)C(=C(Cl)Cl)Cl)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
8.462102
LogD (pH = 7.4)
8.462102
Log P
8.462102
Molar Refractivity
161.697
Polarizability
54.955807
Polar Surface Area
86.74
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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