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

C12H13FO6S — CID 117489496

IUPACethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(OC)c(S(C)(=O)=O)c1F
InChIInChI=1S/C12H13FO6S/c1-4-19-12(15)10(14)7-5-6-8(18-2)11(9(7)13)20(3,16)17/h5-6H,4H2,1-3H3
InChIKeyVWOAYCLGEBFLTN-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.98
Rot. Bonds5

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

ethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate (PubChem CID 117489496) has the molecular formula C12H13FO6S and a molecular weight of 304.30 g/mol. Its IUPAC name is ethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate
PubChem CID117489496
Molecular FormulaC12H13FO6S
Molecular Weight304.30 g/mol
Exact Mass304.04
IUPAC Nameethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(OC)c(S(C)(=O)=O)c1F
InChIInChI=1S/C12H13FO6S/c1-4-19-12(15)10(14)7-5-6-8(18-2)11(9(7)13)20(3,16)17/h5-6H,4H2,1-3H3
InChIKeyVWOAYCLGEBFLTN-UHFFFAOYSA-N
XLogP0.98
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate
CID 117466629
ethyl 2-(2-fluoro-4-hydroxy-3-methoxyphenyl)-2-oxoacetate
CID 117356979
ethyl 2-(5-fluoro-3-methoxy-2-methylphenyl)-2-oxoacetate
CID 117352680
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate
CID 117352671
ethyl 2-(3,6-dimethoxy-2-methylphenyl)-2-oxoacetate
CID 117383449
ethyl 2-(2,5-difluoro-3-methylsulfonylphenyl)-2-oxoacetate
CID 117471823
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511
ethyl 2-(3-fluoro-2-hydroxy-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117433104
4-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)butanoic acid
CID 117468920
ethyl 2-amino-3-fluoro-4-methoxybenzoate
CID 54595933
1-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)ethanol
CID 117373186

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate (CID 117489496) is ethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(OC)c(S(C)(=O)=O)c1F.
What is the InChIKey of ethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate?
The InChIKey is VWOAYCLGEBFLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO6S/c1-4-19-12(15)10(14)7-5-6-8(18-2)11(9(7)13)20(3,16)17/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate?
ethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate has a molecular weight of 304.30 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate is sourced from PubChem (CID 117489496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).