[2-(4-fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C18H17FO5S — CID 7168712

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FO5S/c1-13-2-8-16(9-3-13)25(22,23)11-10-18(21)24-12-17(20)14-4-6-15(19)7-5-14/h2-9H,10-12H2,1H3
InChIKeyAQYMILPUFGLKPF-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.72
Rot. Bonds7

About [2-(4-fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-(4-fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 7168712) has the molecular formula C18H17FO5S and a molecular weight of 364.39 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID7168712
Molecular FormulaC18H17FO5S
Molecular Weight364.39 g/mol
Exact Mass364.08
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FO5S/c1-13-2-8-16(9-3-13)25(22,23)11-10-18(21)24-12-17(20)14-4-6-15(19)7-5-14/h2-9H,10-12H2,1H3
InChIKeyAQYMILPUFGLKPF-UHFFFAOYSA-N
XLogP2.72
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate 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 [2-(4-fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 7168712) is [2-(4-fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is AQYMILPUFGLKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO5S/c1-13-2-8-16(9-3-13)25(22,23)11-10-18(21)24-12-17(20)14-4-6-15(19)7-5-14/h2-9H,10-12H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-(4-fluorophenyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 364.39 g/mol, XLogP of 2.72, 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-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 7168712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).