ethyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfonylacetate

C12H14BrFO4S — CID 137433449

IUPACethyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1cc(Br)cc(F)c1CC
InChIInChI=1S/C12H14BrFO4S/c1-3-9-10(14)5-8(13)6-11(9)19(16,17)7-12(15)18-4-2/h5-6H,3-4,7H2,1-2H3
InChIKeyMVGGBCOSQVJWQS-UHFFFAOYSA-N
MW353.21 g/mol
LogP2.49
Rot. Bonds5

About ethyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfonylacetate

ethyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfonylacetate (PubChem CID 137433449) has the molecular formula C12H14BrFO4S and a molecular weight of 353.21 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfonylacetate
PubChem CID137433449
Molecular FormulaC12H14BrFO4S
Molecular Weight353.21 g/mol
Exact Mass351.98
IUPAC Nameethyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1cc(Br)cc(F)c1CC
InChIInChI=1S/C12H14BrFO4S/c1-3-9-10(14)5-8(13)6-11(9)19(16,17)7-12(15)18-4-2/h5-6H,3-4,7H2,1-2H3
InChIKeyMVGGBCOSQVJWQS-UHFFFAOYSA-N
XLogP2.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfonylacetate?
The IUPAC name of ethyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfonylacetate (CID 137433449) is ethyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfonylacetate.
What is the SMILES notation for ethyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfonylacetate?
The canonical SMILES for ethyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfonylacetate is CCOC(=O)CS(=O)(=O)c1cc(Br)cc(F)c1CC.
What is the InChIKey of ethyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfonylacetate?
The InChIKey is MVGGBCOSQVJWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO4S/c1-3-9-10(14)5-8(13)6-11(9)19(16,17)7-12(15)18-4-2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfonylacetate?
ethyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfonylacetate has a molecular weight of 353.21 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2-ethyl-3-fluorophenyl)sulfonylacetate is sourced from PubChem (CID 137433449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).