ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate

C11H10F2O5S — CID 117471823

IUPACethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)cc(S(C)(=O)=O)c1F
InChIInChI=1S/C11H10F2O5S/c1-3-18-11(15)10(14)7-4-6(12)5-8(9(7)13)19(2,16)17/h4-5H,3H2,1-2H3
InChIKeyLXDHVDNJTZZYJE-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.11
Rot. Bonds4

About ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate

ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate (PubChem CID 117471823) has the molecular formula C11H10F2O5S and a molecular weight of 292.26 g/mol. Its IUPAC name is ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate
PubChem CID117471823
Molecular FormulaC11H10F2O5S
Molecular Weight292.26 g/mol
Exact Mass292.02
IUPAC Nameethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(F)cc(S(C)(=O)=O)c1F
InChIInChI=1S/C11H10F2O5S/c1-3-18-11(15)10(14)7-4-6(12)5-8(9(7)13)19(2,16)17/h4-5H,3H2,1-2H3
InChIKeyLXDHVDNJTZZYJE-UHFFFAOYSA-N
XLogP1.11
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate
CID 117468789
ethyl 2-(5-fluoro-3-methoxy-2-methylphenyl)-2-oxoacetate
CID 117352680
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-oxoacetate
CID 117331870
ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate
CID 91656339
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511
ethyl 2-(3-chloro-5-fluoro-2-methoxyphenyl)-2-oxoacetate
CID 117405923
ethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate
CID 117489496
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate
CID 117352671
ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate
CID 117324826
ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate
CID 117466629
ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate
CID 117487143

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate (CID 117471823) is ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(F)cc(S(C)(=O)=O)c1F.
What is the InChIKey of ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate?
The InChIKey is LXDHVDNJTZZYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O5S/c1-3-18-11(15)10(14)7-4-6(12)5-8(9(7)13)19(2,16)17/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate?
ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate has a molecular weight of 292.26 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate is sourced from PubChem (CID 117471823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).