ethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate

C11H11FO6S — CID 117468789

IUPACethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(S(C)(=O)=O)c(F)c1O
InChIInChI=1S/C11H11FO6S/c1-3-18-11(15)10(14)6-4-5-7(19(2,16)17)8(12)9(6)13/h4-5,13H,3H2,1-2H3
InChIKeyRLULJXKFEFPNDH-UHFFFAOYSA-N
MW290.27 g/mol
LogP0.68
Rot. Bonds4

About ethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate

ethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate (PubChem CID 117468789) has the molecular formula C11H11FO6S and a molecular weight of 290.27 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate
PubChem CID117468789
Molecular FormulaC11H11FO6S
Molecular Weight290.27 g/mol
Exact Mass290.03
IUPAC Nameethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(S(C)(=O)=O)c(F)c1O
InChIInChI=1S/C11H11FO6S/c1-3-18-11(15)10(14)6-4-5-7(19(2,16)17)8(12)9(6)13/h4-5,13H,3H2,1-2H3
InChIKeyRLULJXKFEFPNDH-UHFFFAOYSA-N
XLogP0.68
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate
CID 117471823
ethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate
CID 117489496
ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate
CID 117466629
ethyl 2-(2-fluoro-4-hydroxy-3-methoxyphenyl)-2-oxoacetate
CID 117356979
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-oxoacetate
CID 117331870
6-(2-aminoethyl)-2-fluoro-3-methylsulfonylphenol
CID 117337806
ethyl 2-(4-methylsulfanyl-3-methylsulfonylphenyl)-2-oxoacetate
CID 117487143
ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381
ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117433104

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate (CID 117468789) is ethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(S(C)(=O)=O)c(F)c1O.
What is the InChIKey of ethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate?
The InChIKey is RLULJXKFEFPNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO6S/c1-3-18-11(15)10(14)6-4-5-7(19(2,16)17)8(12)9(6)13/h4-5,13H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate?
ethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate has a molecular weight of 290.27 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate is sourced from PubChem (CID 117468789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).