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

C22H18FNO5S — CID 46203586

IUPAC2-[4-(2-cyano-4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(F)cc23)c(C#N)c1
InChIInChI=1S/C22H18FNO5S/c1-3-30(27,28)18-6-7-20(16(9-18)12-24)29-22-13(2)15(10-21(25)26)8-14-4-5-17(23)11-19(14)22/h4-9,11H,3,10H2,1-2H3,(H,25,26)
InChIKeyGNJADHVILUBCIK-UHFFFAOYSA-N
MW427.45 g/mol
LogP4.37
Rot. Bonds6

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

2-[4-(2-cyano-4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 46203586) has the molecular formula C22H18FNO5S and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[4-(2-cyano-4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-cyano-4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID46203586
Molecular FormulaC22H18FNO5S
Molecular Weight427.45 g/mol
Exact Mass427.09
IUPAC Name2-[4-(2-cyano-4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(F)cc23)c(C#N)c1
InChIInChI=1S/C22H18FNO5S/c1-3-30(27,28)18-6-7-20(16(9-18)12-24)29-22-13(2)15(10-21(25)26)8-14-4-5-17(23)11-19(14)22/h4-9,11H,3,10H2,1-2H3,(H,25,26)
InChIKeyGNJADHVILUBCIK-UHFFFAOYSA-N
XLogP4.37
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyano-4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-(2-cyano-4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 46203586) is 2-[4-(2-cyano-4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-cyano-4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-(2-cyano-4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is CCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(F)cc23)c(C#N)c1.
What is the InChIKey of 2-[4-(2-cyano-4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is GNJADHVILUBCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO5S/c1-3-30(27,28)18-6-7-20(16(9-18)12-24)29-22-13(2)15(10-21(25)26)8-14-4-5-17(23)11-19(14)22/h4-9,11H,3,10H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-(2-cyano-4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-(2-cyano-4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 427.45 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyano-4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 46203586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).