[2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

C16H11F3O5S — CID 2665366

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H11F3O5S/c17-12-5-1-10(2-6-12)14(20)9-24-15(21)11-3-7-13(8-4-11)25(22,23)16(18)19/h1-8,16H,9H2
InChIKeyKZNNLAWEPZUQGH-UHFFFAOYSA-N
MW372.32 g/mol
LogP2.86
Rot. Bonds6

About [2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

[2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2665366) has the molecular formula C16H11F3O5S and a molecular weight of 372.32 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID2665366
Molecular FormulaC16H11F3O5S
Molecular Weight372.32 g/mol
Exact Mass372.03
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H11F3O5S/c17-12-5-1-10(2-6-12)14(20)9-24-15(21)11-3-7-13(8-4-11)25(22,23)16(18)19/h1-8,16H,9H2
InChIKeyKZNNLAWEPZUQGH-UHFFFAOYSA-N
XLogP2.86
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
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[2-(2-methoxyphenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679711
[2-(4-fluorophenyl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828416
4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239651
[2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753150
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499608
[2-(4-fluorophenyl)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2352525
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499352
[(3S)-4-amino-3-cyano-2-oxopent-4-enyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499400
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513327

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 2665366) is [2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is KZNNLAWEPZUQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O5S/c17-12-5-1-10(2-6-12)14(20)9-24-15(21)11-3-7-13(8-4-11)25(22,23)16(18)19/h1-8,16H,9H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 372.32 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2665366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).