2-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-phenoxypropanoic acid

C22H19FO5S — CID 23505534

IUPAC2-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-phenoxypropanoic acid
SMILESO=C(O)C(COc1ccccc1)CS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FO5S/c23-19-10-6-16(7-11-19)17-8-12-21(13-9-17)29(26,27)15-18(22(24)25)14-28-20-4-2-1-3-5-20/h1-13,18H,14-15H2,(H,24,25)
InChIKeyKPEFUJZSYPSOMR-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.05
Rot. Bonds8

About 2-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-phenoxypropanoic acid

2-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-phenoxypropanoic acid (PubChem CID 23505534) has the molecular formula C22H19FO5S and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-phenoxypropanoic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-phenoxypropanoic acid
PubChem CID23505534
Molecular FormulaC22H19FO5S
Molecular Weight414.45 g/mol
Exact Mass414.09
IUPAC Name2-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-phenoxypropanoic acid
SMILESO=C(O)C(COc1ccccc1)CS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FO5S/c23-19-10-6-16(7-11-19)17-8-12-21(13-9-17)29(26,27)15-18(22(24)25)14-28-20-4-2-1-3-5-20/h1-13,18H,14-15H2,(H,24,25)
InChIKeyKPEFUJZSYPSOMR-UHFFFAOYSA-N
XLogP4.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-phenoxypropanoic acid?
The IUPAC name of 2-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-phenoxypropanoic acid (CID 23505534) is 2-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-phenoxypropanoic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-phenoxypropanoic acid?
The canonical SMILES for 2-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-phenoxypropanoic acid is O=C(O)C(COc1ccccc1)CS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-phenoxypropanoic acid?
The InChIKey is KPEFUJZSYPSOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO5S/c23-19-10-6-16(7-11-19)17-8-12-21(13-9-17)29(26,27)15-18(22(24)25)14-28-20-4-2-1-3-5-20/h1-13,18H,14-15H2,(H,24,25).
What are the key properties of 2-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-phenoxypropanoic acid?
2-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-phenoxypropanoic acid has a molecular weight of 414.45 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-3-phenoxypropanoic acid is sourced from PubChem (CID 23505534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).