tert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate

C26H27FO5S — CID 71602250

IUPACtert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(OCC[18F])cc2)cc1
InChIInChI=1S/C26H27FO5S/c1-26(2,3)32-25(28)18-21-6-4-5-7-24(21)33(29,30)23-14-10-20(11-15-23)19-8-12-22(13-9-19)31-17-16-27/h4-15H,16-18H2,1-3H3/i27-1
InChIKeyMOEAWCFKOFGWNI-FMLNDMEQSA-N
MW469.56 g/mol
LogP5.42
Rot. Bonds8

About tert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate

tert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate (PubChem CID 71602250) has the molecular formula C26H27FO5S and a molecular weight of 469.56 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate
PubChem CID71602250
Molecular FormulaC26H27FO5S
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC Nametert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(OCC[18F])cc2)cc1
InChIInChI=1S/C26H27FO5S/c1-26(2,3)32-25(28)18-21-6-4-5-7-24(21)33(29,30)23-14-10-20(11-15-23)19-8-12-22(13-9-19)31-17-16-27/h4-15H,16-18H2,1-3H3/i27-1
InChIKeyMOEAWCFKOFGWNI-FMLNDMEQSA-N
XLogP5.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate?
The IUPAC name of tert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate (CID 71602250) is tert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate?
The canonical SMILES for tert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate is CC(C)(C)OC(=O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(OCC[18F])cc2)cc1.
What is the InChIKey of tert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate?
The InChIKey is MOEAWCFKOFGWNI-FMLNDMEQSA-N. The full InChI is InChI=1S/C26H27FO5S/c1-26(2,3)32-25(28)18-21-6-4-5-7-24(21)33(29,30)23-14-10-20(11-15-23)19-8-12-22(13-9-19)31-17-16-27/h4-15H,16-18H2,1-3H3/i27-1.
What are the key properties of tert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate?
tert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate has a molecular weight of 469.56 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetate is sourced from PubChem (CID 71602250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).