Molecule

ID:112160

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄O₆S₂
Molecular Mass
400.50956
Exact Mass
400.10143049
Charge
0
InChI
InChI=1S/C18H24O6S2/c1-17(2,3)12-7-8-13-11(9-12)10-14(25(19,20)21)15(18(4,5)6)16(13)26(22,23)24/h7-10H,1-6H3,(H,19,20,21)(H,22,23,24)
InChIKey
WMIYOAFVOQXLFR-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)c1cc2cc(ccc2c(c1C(C)(C)C)S(=O)(=O)O)C(C)(C)C
Isomeric Smiles
CC(C)(C)c1cc2c(cc1)c(c(c(c2)S(=O)(=O)O)C(C)(C)C)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-2.1021125
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.3381349
LogD (pH = 7.4)
-0.33814886
Log P
4.4146485
Molar Refractivity
101.085
Polarizability
41.580433
Polar Surface Area
108.74
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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