Molecule

ID:95467

General Information
Structure
MolImage
Molecular Formula
C₂₇H₁₄F₂₄O₆S₂
Molecular Mass
954.4881368
Exact Mass
953.98485745
Charge
0
InChI
InChI=1S/C27H14F24O6S2/c28-16(29)20(36,37)24(44,45)26(48,49)22(40,41)18(32,33)8-56-58(52,53)12-1-3-14-10(6-12)5-11-7-13(2-4-15(11)14)59(54,55)57-9-19(34,35)23(42,43)27(50,51)25(46,47)21(38,39)17(30)31/h1-4,6-7,16-17H,5,8-9H2
InChIKey
UKZASYGGARTPKI-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(C(C(COS(=O)(=O)c1ccc2c(c1)Cc1c2ccc(c1)S(=O)(=O)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
Isomeric Smiles
S(=O)(=O)(c1ccc2c(c1)Cc1c2ccc(c1)S(=O)(=O)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
14.151091
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
10.795853
LogD (pH = 7.4)
10.795853
Log P
10.795853
Molar Refractivity
140.8838
Polarizability
55.89548
Polar Surface Area
86.74
Rotatable Bonds
18
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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