methyl 2-(4-fluorophenyl)sulfonylacetate

C9H9FO4S — CID 28940039

IUPACmethyl 2-(4-fluorophenyl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C9H9FO4S/c1-14-9(11)6-15(12,13)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3
InChIKeyNZPFNHPRTONUNV-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.77
Rot. Bonds3

About methyl 2-(4-fluorophenyl)sulfonylacetate

methyl 2-(4-fluorophenyl)sulfonylacetate (PubChem CID 28940039) has the molecular formula C9H9FO4S and a molecular weight of 232.23 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)sulfonylacetate
PubChem CID28940039
Molecular FormulaC9H9FO4S
Molecular Weight232.23 g/mol
Exact Mass232.02
IUPAC Namemethyl 2-(4-fluorophenyl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C9H9FO4S/c1-14-9(11)6-15(12,13)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3
InChIKeyNZPFNHPRTONUNV-UHFFFAOYSA-N
XLogP0.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)sulfonylacetate?
The IUPAC name of methyl 2-(4-fluorophenyl)sulfonylacetate (CID 28940039) is methyl 2-(4-fluorophenyl)sulfonylacetate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)sulfonylacetate?
The canonical SMILES for methyl 2-(4-fluorophenyl)sulfonylacetate is COC(=O)CS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)sulfonylacetate?
The InChIKey is NZPFNHPRTONUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO4S/c1-14-9(11)6-15(12,13)8-4-2-7(10)3-5-8/h2-5H,6H2,1H3.
What are the key properties of methyl 2-(4-fluorophenyl)sulfonylacetate?
methyl 2-(4-fluorophenyl)sulfonylacetate has a molecular weight of 232.23 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)sulfonylacetate is sourced from PubChem (CID 28940039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).