2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetic acid

C20H17FO5S — CID 46203581

IUPAC2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(Oc2cc(CC(=O)O)cc3ccc(F)cc23)cc1
InChIInChI=1S/C20H17FO5S/c1-2-27(24,25)17-7-5-16(6-8-17)26-19-10-13(11-20(22)23)9-14-3-4-15(21)12-18(14)19/h3-10,12H,2,11H2,1H3,(H,22,23)
InChIKeyNKBQKYUYTFYOQG-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.19
Rot. Bonds6

About 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetic acid

2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetic acid (PubChem CID 46203581) has the molecular formula C20H17FO5S and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetic acid
PubChem CID46203581
Molecular FormulaC20H17FO5S
Molecular Weight388.42 g/mol
Exact Mass388.08
IUPAC Name2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(Oc2cc(CC(=O)O)cc3ccc(F)cc23)cc1
InChIInChI=1S/C20H17FO5S/c1-2-27(24,25)17-7-5-16(6-8-17)26-19-10-13(11-20(22)23)9-14-3-4-15(21)12-18(14)19/h3-10,12H,2,11H2,1H3,(H,22,23)
InChIKeyNKBQKYUYTFYOQG-UHFFFAOYSA-N
XLogP4.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetic acid (CID 46203581) is 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetic acid is CCS(=O)(=O)c1ccc(Oc2cc(CC(=O)O)cc3ccc(F)cc23)cc1.
What is the InChIKey of 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetic acid?
The InChIKey is NKBQKYUYTFYOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO5S/c1-2-27(24,25)17-7-5-16(6-8-17)26-19-10-13(11-20(22)23)9-14-3-4-15(21)12-18(14)19/h3-10,12H,2,11H2,1H3,(H,22,23).
What are the key properties of 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetic acid?
2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetic acid has a molecular weight of 388.42 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylsulfonylphenoxy)-6-fluoronaphthalen-2-yl]acetic acid is sourced from PubChem (CID 46203581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).