[1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C13H16FNO4S — CID 168677418

IUPAC[1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1ccccc1CCO
InChIInChI=1S/C13H16FNO4S/c14-20(18,19)9-10-7-13(17)15(8-10)12-4-2-1-3-11(12)5-6-16/h1-4,10,16H,5-9H2
InChIKeyUZTMCPCKOVMYSN-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.87
Rot. Bonds5

About [1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168677418) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is [1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168677418
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name[1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1ccccc1CCO
InChIInChI=1S/C13H16FNO4S/c14-20(18,19)9-10-7-13(17)15(8-10)12-4-2-1-3-11(12)5-6-16/h1-4,10,16H,5-9H2
InChIKeyUZTMCPCKOVMYSN-UHFFFAOYSA-N
XLogP0.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-hydroxyethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663882
[1-(2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677261
[1-(2-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675118
4-(azidomethyl)-1-[2-(2-hydroxyethyl)phenyl]pyrrolidin-2-one
CID 168658155
[1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677255
[1-(8-chloronaphthalen-1-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677454
[1-(1H-indol-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677708
methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168675587
[1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676615
4-(bromomethyl)-1-[2-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168505915
[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677197
[1-(2-cyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676196

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168677418) is [1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1c1ccccc1CCO.
What is the InChIKey of [1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is UZTMCPCKOVMYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c14-20(18,19)9-10-7-13(17)15(8-10)12-4-2-1-3-11(12)5-6-16/h1-4,10,16H,5-9H2.
What are the key properties of [1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 301.34 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168677418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).