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

C12H10ClFN2O3S — CID 168677007

IUPAC[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESN#Cc1ccc(N2CC(CS(=O)(=O)F)CC2=O)cc1Cl
InChIInChI=1S/C12H10ClFN2O3S/c13-11-4-10(2-1-9(11)5-15)16-6-8(3-12(16)17)7-20(14,18)19/h1-2,4,8H,3,6-7H2
InChIKeySHGZWGQXVNDFCJ-UHFFFAOYSA-N
MW316.74 g/mol
LogP1.86
Rot. Bonds3

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

[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168677007) has the molecular formula C12H10ClFN2O3S and a molecular weight of 316.74 g/mol. Its IUPAC name is [1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168677007
Molecular FormulaC12H10ClFN2O3S
Molecular Weight316.74 g/mol
Exact Mass316.01
IUPAC Name[1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESN#Cc1ccc(N2CC(CS(=O)(=O)F)CC2=O)cc1Cl
InChIInChI=1S/C12H10ClFN2O3S/c13-11-4-10(2-1-9(11)5-15)16-6-8(3-12(16)17)7-20(14,18)19/h1-2,4,8H,3,6-7H2
InChIKeySHGZWGQXVNDFCJ-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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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168677007) is [1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is N#Cc1ccc(N2CC(CS(=O)(=O)F)CC2=O)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is SHGZWGQXVNDFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O3S/c13-11-4-10(2-1-9(11)5-15)16-6-8(3-12(16)17)7-20(14,18)19/h1-2,4,8H,3,6-7H2.
What are the key properties of [1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(3-chloro-4-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-(3-chloro-4-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168677007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).