3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoic acid

C22H21FO5S — CID 59326509

IUPAC3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoic acid
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(CCC(=O)O)cc3ccc(F)cc23)cc1
InChIInChI=1S/C22H21FO5S/c1-3-29(26,27)19-9-7-18(8-10-19)28-22-14(2)15(5-11-21(24)25)12-16-4-6-17(23)13-20(16)22/h4,6-10,12-13H,3,5,11H2,1-2H3,(H,24,25)
InChIKeyJPRLMAKELMFELD-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.89
Rot. Bonds7

About 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoic acid

3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoic acid (PubChem CID 59326509) has the molecular formula C22H21FO5S and a molecular weight of 416.47 g/mol. Its IUPAC name is 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoic acid
PubChem CID59326509
Molecular FormulaC22H21FO5S
Molecular Weight416.47 g/mol
Exact Mass416.11
IUPAC Name3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoic acid
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(CCC(=O)O)cc3ccc(F)cc23)cc1
InChIInChI=1S/C22H21FO5S/c1-3-29(26,27)19-9-7-18(8-10-19)28-22-14(2)15(5-11-21(24)25)12-16-4-6-17(23)13-20(16)22/h4,6-10,12-13H,3,5,11H2,1-2H3,(H,24,25)
InChIKeyJPRLMAKELMFELD-UHFFFAOYSA-N
XLogP4.89
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoic acid?
The IUPAC name of 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoic acid (CID 59326509) is 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoic acid is CCS(=O)(=O)c1ccc(Oc2c(C)c(CCC(=O)O)cc3ccc(F)cc23)cc1.
What is the InChIKey of 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoic acid?
The InChIKey is JPRLMAKELMFELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO5S/c1-3-29(26,27)19-9-7-18(8-10-19)28-22-14(2)15(5-11-21(24)25)12-16-4-6-17(23)13-20(16)22/h4,6-10,12-13H,3,5,11H2,1-2H3,(H,24,25).
What are the key properties of 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoic acid?
3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoic acid has a molecular weight of 416.47 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoic acid is sourced from PubChem (CID 59326509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).