2-(4-fluorophenyl)-2-[2-(4-methylsulfonylphenyl)-2-oxoethoxy]acetaldehyde

C17H15FO5S — CID 57165716

IUPAC2-(4-fluorophenyl)-2-[2-(4-methylsulfonylphenyl)-2-oxoethoxy]acetaldehyde
SMILESCS(=O)(=O)c1ccc(C(=O)COC(C=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H15FO5S/c1-24(21,22)15-8-4-12(5-9-15)16(20)11-23-17(10-19)13-2-6-14(18)7-3-13/h2-10,17H,11H2,1H3
InChIKeyIELYWSZOWPNMNP-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.37
Rot. Bonds7

About 2-(4-fluorophenyl)-2-[2-(4-methylsulfonylphenyl)-2-oxoethoxy]acetaldehyde

2-(4-fluorophenyl)-2-[2-(4-methylsulfonylphenyl)-2-oxoethoxy]acetaldehyde (PubChem CID 57165716) has the molecular formula C17H15FO5S and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[2-(4-methylsulfonylphenyl)-2-oxoethoxy]acetaldehyde.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-[2-(4-methylsulfonylphenyl)-2-oxoethoxy]acetaldehyde
PubChem CID57165716
Molecular FormulaC17H15FO5S
Molecular Weight350.37 g/mol
Exact Mass350.06
IUPAC Name2-(4-fluorophenyl)-2-[2-(4-methylsulfonylphenyl)-2-oxoethoxy]acetaldehyde
SMILESCS(=O)(=O)c1ccc(C(=O)COC(C=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H15FO5S/c1-24(21,22)15-8-4-12(5-9-15)16(20)11-23-17(10-19)13-2-6-14(18)7-3-13/h2-10,17H,11H2,1H3
InChIKeyIELYWSZOWPNMNP-UHFFFAOYSA-N
XLogP2.37
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-[2-(4-methylsulfonylphenyl)-2-oxoethoxy]acetaldehyde?
The IUPAC name of 2-(4-fluorophenyl)-2-[2-(4-methylsulfonylphenyl)-2-oxoethoxy]acetaldehyde (CID 57165716) is 2-(4-fluorophenyl)-2-[2-(4-methylsulfonylphenyl)-2-oxoethoxy]acetaldehyde.
What is the SMILES notation for 2-(4-fluorophenyl)-2-[2-(4-methylsulfonylphenyl)-2-oxoethoxy]acetaldehyde?
The canonical SMILES for 2-(4-fluorophenyl)-2-[2-(4-methylsulfonylphenyl)-2-oxoethoxy]acetaldehyde is CS(=O)(=O)c1ccc(C(=O)COC(C=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-2-[2-(4-methylsulfonylphenyl)-2-oxoethoxy]acetaldehyde?
The InChIKey is IELYWSZOWPNMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO5S/c1-24(21,22)15-8-4-12(5-9-15)16(20)11-23-17(10-19)13-2-6-14(18)7-3-13/h2-10,17H,11H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-2-[2-(4-methylsulfonylphenyl)-2-oxoethoxy]acetaldehyde?
2-(4-fluorophenyl)-2-[2-(4-methylsulfonylphenyl)-2-oxoethoxy]acetaldehyde has a molecular weight of 350.37 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-[2-(4-methylsulfonylphenyl)-2-oxoethoxy]acetaldehyde is sourced from PubChem (CID 57165716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).