Molecule

ID:91055

General Information
Structure
Molecular Formula
C₂₄H₄₀O₅S
Molecular Mass
440.6364
Exact Mass
440.25964538
Charge
0
InChI
InChI=1S/C24H40O5S/c1-22-17-19-23(20-18-22)30(27,28)29-21-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-24(25)26/h17-20H,2-16,21H2,1H3,(H,25,26)
InChIKey
XJXKIEVCUXQWDZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
O(S(=O)(=O)c1ccc(cc1)C)CCCCCCCCCCCCCCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.9520197
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
7.172779
LogD (pH = 7.4)
5.413644
Log P
7.8285847
Molar Refractivity
121.556
Polarizability
48.73396
Polar Surface Area
80.67
Rotatable Bonds
19
Lipinski's Rule of Five
false
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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