1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C12H12Cl2FNO3S — CID 168714868

IUPAC1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2FNO3S/c13-10-2-1-8(5-11(10)14)3-4-16-7-9(6-12(16)17)20(15,18)19/h1-2,5,9H,3-4,6-7H2
InChIKeyUFYPIYXURXYGEU-UHFFFAOYSA-N
MW340.20 g/mol
LogP2.44
Rot. Bonds4

About 1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714868) has the molecular formula C12H12Cl2FNO3S and a molecular weight of 340.20 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714868
Molecular FormulaC12H12Cl2FNO3S
Molecular Weight340.20 g/mol
Exact Mass338.99
IUPAC Name1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2FNO3S/c13-10-2-1-8(5-11(10)14)3-4-16-7-9(6-12(16)17)20(15,18)19/h1-2,5,9H,3-4,6-7H2
InChIKeyUFYPIYXURXYGEU-UHFFFAOYSA-N
XLogP2.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-oxo-1-(2-quinoxalin-6-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168714914
5-oxo-1-(2-pyrimidin-5-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168714934
5-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168714899
4-(bromomethyl)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-2-one
CID 168504956
5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168714925
1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714909
5-oxo-1-(2-quinoxalin-2-ylethyl)pyrrolidine-3-sulfonyl fluoride
CID 168714947
1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714885
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712077
1-[(4-morpholin-4-ylphenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714996
5-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168714851
1-(3-hydroxypropyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714823

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714868) is 1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is UFYPIYXURXYGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FNO3S/c13-10-2-1-8(5-11(10)14)3-4-16-7-9(6-12(16)17)20(15,18)19/h1-2,5,9H,3-4,6-7H2.
What are the key properties of 1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 340.20 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).