1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

C11H8ClFN2O3S — CID 168715410

IUPAC1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESN#Cc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1Cl
InChIInChI=1S/C11H8ClFN2O3S/c12-10-3-8(2-1-7(10)5-14)15-6-9(4-11(15)16)19(13,17)18/h1-3,9H,4,6H2
InChIKeyCOKDIOOLPWGHSH-UHFFFAOYSA-N
MW302.71 g/mol
LogP1.62
Rot. Bonds2

About 1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168715410) has the molecular formula C11H8ClFN2O3S and a molecular weight of 302.71 g/mol. Its IUPAC name is 1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168715410
Molecular FormulaC11H8ClFN2O3S
Molecular Weight302.71 g/mol
Exact Mass301.99
IUPAC Name1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESN#Cc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1Cl
InChIInChI=1S/C11H8ClFN2O3S/c12-10-3-8(2-1-7(10)5-14)15-6-9(4-11(15)16)19(13,17)18/h1-3,9H,4,6H2
InChIKeyCOKDIOOLPWGHSH-UHFFFAOYSA-N
XLogP1.62
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 51.62
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-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168715410) is 1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride is N#Cc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is COKDIOOLPWGHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O3S/c12-10-3-8(2-1-7(10)5-14)15-6-9(4-11(15)16)19(13,17)18/h1-3,9H,4,6H2.
What are the key properties of 1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 302.71 g/mol, XLogP of 1.62, 2 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-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168715410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).