4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalene-2-carbaldehyde

C20H17FO4S — CID 59326523

IUPAC4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalene-2-carbaldehyde
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(C=O)cc3ccc(F)cc23)cc1
InChIInChI=1S/C20H17FO4S/c1-3-26(23,24)18-8-6-17(7-9-18)25-20-13(2)15(12-22)10-14-4-5-16(21)11-19(14)20/h4-12H,3H2,1-2H3
InChIKeyRSDJTXYBWYJVHL-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.69
Rot. Bonds5

About 4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalene-2-carbaldehyde

4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalene-2-carbaldehyde (PubChem CID 59326523) has the molecular formula C20H17FO4S and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalene-2-carbaldehyde
PubChem CID59326523
Molecular FormulaC20H17FO4S
Molecular Weight372.42 g/mol
Exact Mass372.08
IUPAC Name4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalene-2-carbaldehyde
SMILESCCS(=O)(=O)c1ccc(Oc2c(C)c(C=O)cc3ccc(F)cc23)cc1
InChIInChI=1S/C20H17FO4S/c1-3-26(23,24)18-8-6-17(7-9-18)25-20-13(2)15(12-22)10-14-4-5-16(21)11-19(14)20/h4-12H,3H2,1-2H3
InChIKeyRSDJTXYBWYJVHL-UHFFFAOYSA-N
XLogP4.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalene-2-carbaldehyde?
The IUPAC name of 4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalene-2-carbaldehyde (CID 59326523) is 4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalene-2-carbaldehyde.
What is the SMILES notation for 4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalene-2-carbaldehyde?
The canonical SMILES for 4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalene-2-carbaldehyde is CCS(=O)(=O)c1ccc(Oc2c(C)c(C=O)cc3ccc(F)cc23)cc1.
What is the InChIKey of 4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalene-2-carbaldehyde?
The InChIKey is RSDJTXYBWYJVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO4S/c1-3-26(23,24)18-8-6-17(7-9-18)25-20-13(2)15(12-22)10-14-4-5-16(21)11-19(14)20/h4-12H,3H2,1-2H3.
What are the key properties of 4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalene-2-carbaldehyde?
4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalene-2-carbaldehyde has a molecular weight of 372.42 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalene-2-carbaldehyde is sourced from PubChem (CID 59326523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).