ethyl 2-(2-fluoro-3-methoxyphenyl)-2-methylsulfonyloxyacetate

C12H15FO6S — CID 58239304

IUPACethyl 2-(2-fluoro-3-methoxyphenyl)-2-methylsulfonyloxyacetate
SMILESCCOC(=O)C(OS(C)(=O)=O)c1cccc(OC)c1F
InChIInChI=1S/C12H15FO6S/c1-4-18-12(14)11(19-20(3,15)16)8-6-5-7-9(17-2)10(8)13/h5-7,11H,4H2,1-3H3
InChIKeyJTOHVUMIZMVEDL-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.41
Rot. Bonds6

About ethyl 2-(2-fluoro-3-methoxyphenyl)-2-methylsulfonyloxyacetate

ethyl 2-(2-fluoro-3-methoxyphenyl)-2-methylsulfonyloxyacetate (PubChem CID 58239304) has the molecular formula C12H15FO6S and a molecular weight of 306.31 g/mol. Its IUPAC name is ethyl 2-(2-fluoro-3-methoxyphenyl)-2-methylsulfonyloxyacetate.

Molecular Properties

Compound Nameethyl 2-(2-fluoro-3-methoxyphenyl)-2-methylsulfonyloxyacetate
PubChem CID58239304
Molecular FormulaC12H15FO6S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC Nameethyl 2-(2-fluoro-3-methoxyphenyl)-2-methylsulfonyloxyacetate
SMILESCCOC(=O)C(OS(C)(=O)=O)c1cccc(OC)c1F
InChIInChI=1S/C12H15FO6S/c1-4-18-12(14)11(19-20(3,15)16)8-6-5-7-9(17-2)10(8)13/h5-7,11H,4H2,1-3H3
InChIKeyJTOHVUMIZMVEDL-UHFFFAOYSA-N
XLogP1.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 2-(2-fluoro-3-methoxyphenyl)-2-methylsulfonyloxyacetate 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 ethyl 2-(2-fluoro-3-methoxyphenyl)-2-methylsulfonyloxyacetate?
The IUPAC name of ethyl 2-(2-fluoro-3-methoxyphenyl)-2-methylsulfonyloxyacetate (CID 58239304) is ethyl 2-(2-fluoro-3-methoxyphenyl)-2-methylsulfonyloxyacetate.
What is the SMILES notation for ethyl 2-(2-fluoro-3-methoxyphenyl)-2-methylsulfonyloxyacetate?
The canonical SMILES for ethyl 2-(2-fluoro-3-methoxyphenyl)-2-methylsulfonyloxyacetate is CCOC(=O)C(OS(C)(=O)=O)c1cccc(OC)c1F.
What is the InChIKey of ethyl 2-(2-fluoro-3-methoxyphenyl)-2-methylsulfonyloxyacetate?
The InChIKey is JTOHVUMIZMVEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO6S/c1-4-18-12(14)11(19-20(3,15)16)8-6-5-7-9(17-2)10(8)13/h5-7,11H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-fluoro-3-methoxyphenyl)-2-methylsulfonyloxyacetate?
ethyl 2-(2-fluoro-3-methoxyphenyl)-2-methylsulfonyloxyacetate has a molecular weight of 306.31 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoro-3-methoxyphenyl)-2-methylsulfonyloxyacetate is sourced from PubChem (CID 58239304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).