Molecule

ID:5991

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀Cl₄O₄S₂
Molecular Mass
448.1688
Exact Mass
445.87746152
Charge
0
InChI
InChI=1S/C14H10Cl4O4S2/c1-23(19,20)13-5-9(15)7(3-11(13)17)8-4-12(18)14(6-10(8)16)24(2,21)22/h3-6H,1-2H3
InChIKey
RDBKPLOYRMCFIY-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(c(cc1c1cc(Cl)c(cc1Cl)S(=O)(=O)C)Cl)S(=O)(=O)C
Isomeric Smiles
c1(c(Cl)cc(c(Cl)c1)S(=O)(=O)C)c1c(Cl)cc(c(Cl)c1)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.295124
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.717267
LogD (pH = 7.4)
3.717267
Log P
3.717267
Molar Refractivity
98.4206
Polarizability
40.95464
Polar Surface Area
68.28
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.37
LOG S
-5.98
Solubility (Water)
4.66e-04 g/l
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
References
Bioactivity
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