[1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C13H14FNO4S — CID 168675238

IUPAC[1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC(=O)c1ccc(N2CC(CS(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C13H14FNO4S/c1-9(16)11-2-4-12(5-3-11)15-7-10(6-13(15)17)8-20(14,18)19/h2-5,10H,6-8H2,1H3
InChIKeyHQOHGWIIHVGMRB-UHFFFAOYSA-N
MW299.32 g/mol
LogP1.54
Rot. Bonds4

About [1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675238) has the molecular formula C13H14FNO4S and a molecular weight of 299.32 g/mol. Its IUPAC name is [1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675238
Molecular FormulaC13H14FNO4S
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name[1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC(=O)c1ccc(N2CC(CS(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C13H14FNO4S/c1-9(16)11-2-4-12(5-3-11)15-7-10(6-13(15)17)8-20(14,18)19/h2-5,10H,6-8H2,1H3
InChIKeyHQOHGWIIHVGMRB-UHFFFAOYSA-N
XLogP1.54
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]phenyl]propanoate
CID 168675500
[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677009
[1-(3-cyano-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676002
[1-(4-butan-2-yloxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674785
4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid
CID 168675646
(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168677760
[1-(2,3-dimethylquinoxalin-6-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675834
4-acetyl-N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 16822444
[1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676978
[1-(4-benzoylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682571
ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168672815
[5-oxo-1-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677002

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675238) is [1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CC(=O)c1ccc(N2CC(CS(=O)(=O)F)CC2=O)cc1.
What is the InChIKey of [1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is HQOHGWIIHVGMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4S/c1-9(16)11-2-4-12(5-3-11)15-7-10(6-13(15)17)8-20(14,18)19/h2-5,10H,6-8H2,1H3.
What are the key properties of [1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 299.32 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).