[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C12H10ClFN2O3S — CID 168676738

IUPAC[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESN#Cc1cccc(Cl)c1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H10ClFN2O3S/c13-10-3-1-2-9(5-15)12(10)16-6-8(4-11(16)17)7-20(14,18)19/h1-3,8H,4,6-7H2
InChIKeyVYKGKOAGFKYETE-UHFFFAOYSA-N
MW316.74 g/mol
LogP1.86
Rot. Bonds3

About [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676738) has the molecular formula C12H10ClFN2O3S and a molecular weight of 316.74 g/mol. Its IUPAC name is [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676738
Molecular FormulaC12H10ClFN2O3S
Molecular Weight316.74 g/mol
Exact Mass316.01
IUPAC Name[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESN#Cc1cccc(Cl)c1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H10ClFN2O3S/c13-10-3-1-2-9(5-15)12(10)16-6-8(4-11(16)17)7-20(14,18)19/h1-3,8H,4,6-7H2
InChIKeyVYKGKOAGFKYETE-UHFFFAOYSA-N
XLogP1.86
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673870
[1-(2-chloro-6-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676191
[1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677255
[1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677282
3-chloro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzonitrile
CID 168709631
[1-(8-chloronaphthalen-1-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677454
1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697513
[1-(2-cyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676196
[1-(3-cyano-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676002
[1-(5-cyano-2-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676055
[1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677180
[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677009

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676738) is [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is N#Cc1cccc(Cl)c1N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is VYKGKOAGFKYETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O3S/c13-10-3-1-2-9(5-15)12(10)16-6-8(4-11(16)17)7-20(14,18)19/h1-3,8H,4,6-7H2.
What are the key properties of [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 316.74 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-6-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).