2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid

C22H19FO5S — CID 71602251

IUPAC2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid
SMILESO=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(OCC[18F])cc2)cc1
InChIInChI=1S/C22H19FO5S/c23-13-14-28-19-9-5-16(6-10-19)17-7-11-20(12-8-17)29(26,27)21-4-2-1-3-18(21)15-22(24)25/h1-12H,13-15H2,(H,24,25)/i23-1
InChIKeyUIVFNXLDHQCJRY-VNRZBHCFSA-N
MW413.46 g/mol
LogP4.16
Rot. Bonds8

About 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid

2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid (PubChem CID 71602251) has the molecular formula C22H19FO5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid
PubChem CID71602251
Molecular FormulaC22H19FO5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid
SMILESO=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(OCC[18F])cc2)cc1
InChIInChI=1S/C22H19FO5S/c23-13-14-28-19-9-5-16(6-10-19)17-7-11-20(12-8-17)29(26,27)21-4-2-1-3-18(21)15-22(24)25/h1-12H,13-15H2,(H,24,25)/i23-1
InChIKeyUIVFNXLDHQCJRY-VNRZBHCFSA-N
XLogP4.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid?
The IUPAC name of 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid (CID 71602251) is 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid?
The canonical SMILES for 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid is O=C(O)Cc1ccccc1S(=O)(=O)c1ccc(-c2ccc(OCC[18F])cc2)cc1.
What is the InChIKey of 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid?
The InChIKey is UIVFNXLDHQCJRY-VNRZBHCFSA-N. The full InChI is InChI=1S/C22H19FO5S/c23-13-14-28-19-9-5-16(6-10-19)17-7-11-20(12-8-17)29(26,27)21-4-2-1-3-18(21)15-22(24)25/h1-12H,13-15H2,(H,24,25)/i23-1.
What are the key properties of 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid?
2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid has a molecular weight of 413.46 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid is sourced from PubChem (CID 71602251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).