Molecule

ID:87700

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₈O₈S₂
Molecular Mass
484.58292
Exact Mass
484.12255986
Charge
0
InChI
InChI=1S/C22H28O8S2/c1-17-6-10-20(11-7-17)31(23,24)28-15-19(30-22-5-3-4-14-27-22)16-29-32(25,26)21-12-8-18(2)9-13-21/h6-13,19,22H,3-5,14-16H2,1-2H3
InChIKey
JZVMGCAMVLHQHH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)OCC(OC1CCCCO1)COS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
O(CC(COS(=O)(=O)c1ccc(cc1)C)OC1OCCCC1)S(=O)(=O)c1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
4.832903
LogD (pH = 7.4)
4.832903
Log P
4.832903
Molar Refractivity
119.1862
Polarizability
48.57518
Polar Surface Area
105.2
Rotatable Bonds
10
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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