ethyl 3-(4-fluorophenyl)sulfonylpropanoate

C11H13FO4S — CID 43243101

IUPACethyl 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H13FO4S/c1-2-16-11(13)7-8-17(14,15)10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyGAFARCSAKLMHDE-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.55
Rot. Bonds5

About ethyl 3-(4-fluorophenyl)sulfonylpropanoate

ethyl 3-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 43243101) has the molecular formula C11H13FO4S and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)sulfonylpropanoate
PubChem CID43243101
Molecular FormulaC11H13FO4S
Molecular Weight260.29 g/mol
Exact Mass260.05
IUPAC Nameethyl 3-(4-fluorophenyl)sulfonylpropanoate
SMILESCCOC(=O)CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H13FO4S/c1-2-16-11(13)7-8-17(14,15)10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyGAFARCSAKLMHDE-UHFFFAOYSA-N
XLogP1.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)sulfonylpropanoate (CID 43243101) is ethyl 3-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)sulfonylpropanoate is CCOC(=O)CCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is GAFARCSAKLMHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO4S/c1-2-16-11(13)7-8-17(14,15)10-5-3-9(12)4-6-10/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 3-(4-fluorophenyl)sulfonylpropanoate?
ethyl 3-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 260.29 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 43243101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).