2-ethyl-2-(2-fluorophenyl)sulfonylbutanoic acid

C12H15FO4S — CID 54886701

IUPAC2-ethyl-2-(2-fluorophenyl)sulfonylbutanoic acid
SMILESCCC(CC)(C(=O)O)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C12H15FO4S/c1-3-12(4-2,11(14)15)18(16,17)10-8-6-5-7-9(10)13/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKeyPGEDJMXMXCEMRP-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.24
Rot. Bonds5

About 2-ethyl-2-(2-fluorophenyl)sulfonylbutanoic acid

2-ethyl-2-(2-fluorophenyl)sulfonylbutanoic acid (PubChem CID 54886701) has the molecular formula C12H15FO4S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-ethyl-2-(2-fluorophenyl)sulfonylbutanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(2-fluorophenyl)sulfonylbutanoic acid
PubChem CID54886701
Molecular FormulaC12H15FO4S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Name2-ethyl-2-(2-fluorophenyl)sulfonylbutanoic acid
SMILESCCC(CC)(C(=O)O)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C12H15FO4S/c1-3-12(4-2,11(14)15)18(16,17)10-8-6-5-7-9(10)13/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKeyPGEDJMXMXCEMRP-UHFFFAOYSA-N
XLogP2.24
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2-fluorophenyl)sulfonylbutanoic acid?
The IUPAC name of 2-ethyl-2-(2-fluorophenyl)sulfonylbutanoic acid (CID 54886701) is 2-ethyl-2-(2-fluorophenyl)sulfonylbutanoic acid.
What is the SMILES notation for 2-ethyl-2-(2-fluorophenyl)sulfonylbutanoic acid?
The canonical SMILES for 2-ethyl-2-(2-fluorophenyl)sulfonylbutanoic acid is CCC(CC)(C(=O)O)S(=O)(=O)c1ccccc1F.
What is the InChIKey of 2-ethyl-2-(2-fluorophenyl)sulfonylbutanoic acid?
The InChIKey is PGEDJMXMXCEMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4S/c1-3-12(4-2,11(14)15)18(16,17)10-8-6-5-7-9(10)13/h5-8H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-ethyl-2-(2-fluorophenyl)sulfonylbutanoic acid?
2-ethyl-2-(2-fluorophenyl)sulfonylbutanoic acid has a molecular weight of 274.31 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(2-fluorophenyl)sulfonylbutanoic acid is sourced from PubChem (CID 54886701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).