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

C21H18F2O5S — CID 59326498

IUPAC2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1F
InChIInChI=1S/C21H18F2O5S/c1-3-29(26,27)19-7-6-16(11-18(19)23)28-21-12(2)14(9-20(24)25)8-13-4-5-15(22)10-17(13)21/h4-8,10-11H,3,9H2,1-2H3,(H,24,25)
InChIKeyFCAPMLNUUYORAL-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.64
Rot. Bonds6

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

2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (PubChem CID 59326498) has the molecular formula C21H18F2O5S and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
PubChem CID59326498
Molecular FormulaC21H18F2O5S
Molecular Weight420.43 g/mol
Exact Mass420.08
IUPAC Name2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1F
InChIInChI=1S/C21H18F2O5S/c1-3-29(26,27)19-7-6-16(11-18(19)23)28-21-12(2)14(9-20(24)25)8-13-4-5-15(22)10-17(13)21/h4-8,10-11H,3,9H2,1-2H3,(H,24,25)
InChIKeyFCAPMLNUUYORAL-UHFFFAOYSA-N
XLogP4.64
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.64
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-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid (CID 59326498) is 2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is CCS(=O)(=O)c1ccc(Oc2c(C)c(CC(=O)O)cc3ccc(F)cc23)cc1F.
What is the InChIKey of 2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
The InChIKey is FCAPMLNUUYORAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O5S/c1-3-29(26,27)19-7-6-16(11-18(19)23)28-21-12(2)14(9-20(24)25)8-13-4-5-15(22)10-17(13)21/h4-8,10-11H,3,9H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid?
2-[4-(4-ethylsulfonyl-3-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid has a molecular weight of 420.43 g/mol, XLogP of 4.64, 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-fluorophenoxy)-6-fluoro-3-methylnaphthalen-2-yl]acetic acid is sourced from PubChem (CID 59326498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).