[1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C15H20FNO5S — CID 168675378

IUPAC[1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCCOc1ccc(OCC)c(N2CC(CS(=O)(=O)F)CC2=O)c1
InChIInChI=1S/C15H20FNO5S/c1-3-21-12-5-6-14(22-4-2)13(8-12)17-9-11(7-15(17)18)10-23(16,19)20/h5-6,8,11H,3-4,7,9-10H2,1-2H3
InChIKeyHLVXFNXZZMGVCD-UHFFFAOYSA-N
MW345.39 g/mol
LogP2.14
Rot. Bonds7

About [1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675378) has the molecular formula C15H20FNO5S and a molecular weight of 345.39 g/mol. Its IUPAC name is [1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675378
Molecular FormulaC15H20FNO5S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Name[1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCCOc1ccc(OCC)c(N2CC(CS(=O)(=O)F)CC2=O)c1
InChIInChI=1S/C15H20FNO5S/c1-3-21-12-5-6-14(22-4-2)13(8-12)17-9-11(7-15(17)18)10-23(16,19)20/h5-6,8,11H,3-4,7,9-10H2,1-2H3
InChIKeyHLVXFNXZZMGVCD-UHFFFAOYSA-N
XLogP2.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-ethoxy-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680870
[1-(2-fluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675660
[1-[5-methoxy-2-(propanoylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675257
[1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675862
[1-[5-bromo-2-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676914
1-(2,5-diethoxyphenyl)imidazolidine-2,4-dione
CID 79777449
[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677197
[1-(4-methoxy-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675758
[1-(4-butan-2-yloxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674785
[1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675384
[1-(2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677261
[1-(2-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675118

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675378) is [1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CCOc1ccc(OCC)c(N2CC(CS(=O)(=O)F)CC2=O)c1.
What is the InChIKey of [1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is HLVXFNXZZMGVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO5S/c1-3-21-12-5-6-14(22-4-2)13(8-12)17-9-11(7-15(17)18)10-23(16,19)20/h5-6,8,11H,3-4,7,9-10H2,1-2H3.
What are the key properties of [1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 345.39 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-diethoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).