3-[4-chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid

C16H14ClFO5S — CID 11667882

IUPAC3-[4-chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(Cl)ccc2CCC(=O)O)c(F)c1
InChIInChI=1S/C16H14ClFO5S/c1-24(21,22)12-5-6-14(13(18)9-12)23-15-8-11(17)4-2-10(15)3-7-16(19)20/h2,4-6,8-9H,3,7H2,1H3,(H,19,20)
InChIKeyUFCFLKYNUPMTDW-UHFFFAOYSA-N
MW372.80 g/mol
LogP3.69
Rot. Bonds6

About 3-[4-chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid

3-[4-chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid (PubChem CID 11667882) has the molecular formula C16H14ClFO5S and a molecular weight of 372.80 g/mol. Its IUPAC name is 3-[4-chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid
PubChem CID11667882
Molecular FormulaC16H14ClFO5S
Molecular Weight372.80 g/mol
Exact Mass372.02
IUPAC Name3-[4-chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(Cl)ccc2CCC(=O)O)c(F)c1
InChIInChI=1S/C16H14ClFO5S/c1-24(21,22)12-5-6-14(13(18)9-12)23-15-8-11(17)4-2-10(15)3-7-16(19)20/h2,4-6,8-9H,3,7H2,1H3,(H,19,20)
InChIKeyUFCFLKYNUPMTDW-UHFFFAOYSA-N
XLogP3.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid?
The IUPAC name of 3-[4-chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid (CID 11667882) is 3-[4-chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[4-chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid is CS(=O)(=O)c1ccc(Oc2cc(Cl)ccc2CCC(=O)O)c(F)c1.
What is the InChIKey of 3-[4-chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid?
The InChIKey is UFCFLKYNUPMTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO5S/c1-24(21,22)12-5-6-14(13(18)9-12)23-15-8-11(17)4-2-10(15)3-7-16(19)20/h2,4-6,8-9H,3,7H2,1H3,(H,19,20).
What are the key properties of 3-[4-chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid?
3-[4-chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid has a molecular weight of 372.80 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(2-fluoro-4-methylsulfonylphenoxy)phenyl]propanoic acid is sourced from PubChem (CID 11667882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).