2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

C22H21FO5S — CID 46203585

IUPAC2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1C
InChIInChI=1S/C22H21FO5S/c1-4-29(26,27)20-8-7-18(9-13(20)2)28-22-14(3)16(11-21(24)25)10-15-5-6-17(23)12-19(15)22/h5-10,12H,4,11H2,1-3H3,(H,24,25)
InChIKeyYQKLHRHUTUFCMH-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.81
Rot. Bonds6

About 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid

2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 46203585) has the molecular formula C22H21FO5S and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID46203585
Molecular FormulaC22H21FO5S
Molecular Weight416.47 g/mol
Exact Mass416.11
IUPAC Name2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1C
InChIInChI=1S/C22H21FO5S/c1-4-29(26,27)20-8-7-18(9-13(20)2)28-22-14(3)16(11-21(24)25)10-15-5-6-17(23)12-19(15)22/h5-10,12H,4,11H2,1-3H3,(H,24,25)
InChIKeyYQKLHRHUTUFCMH-UHFFFAOYSA-N
XLogP4.81
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 46203585) is 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is CCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1C.
What is the InChIKey of 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is YQKLHRHUTUFCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO5S/c1-4-29(26,27)20-8-7-18(9-13(20)2)28-22-14(3)16(11-21(24)25)10-15-5-6-17(23)12-19(15)22/h5-10,12H,4,11H2,1-3H3,(H,24,25).
What are the key properties of 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 416.47 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-ethylsulfonyl-3-methylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 46203585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).