1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C13H15F2NO4S — CID 168714825

IUPAC1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1CCCOc1ccc(F)cc1
InChIInChI=1S/C13H15F2NO4S/c14-10-2-4-11(5-3-10)20-7-1-6-16-9-12(8-13(16)17)21(15,18)19/h2-5,12H,1,6-9H2
InChIKeyGZRKKQOHJCRHCN-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.49
Rot. Bonds6

About 1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714825) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714825
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESO=C1CC(S(=O)(=O)F)CN1CCCOc1ccc(F)cc1
InChIInChI=1S/C13H15F2NO4S/c14-10-2-4-11(5-3-10)20-7-1-6-16-9-12(8-13(16)17)21(15,18)19/h2-5,12H,1,6-9H2
InChIKeyGZRKKQOHJCRHCN-UHFFFAOYSA-N
XLogP1.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-hydroxypropyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714823
1-[3-[dimethoxy(methyl)silyl]propyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714021
7-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)heptanoic acid
CID 168714799
1-[2-(2-hydroxyethoxy)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714855
5-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168714899
1-[(2,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714971
1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714015
1-[2-[di(propan-2-yl)amino]ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713569
1-(2-isoquinolin-3-ylethyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714909
1-[(2-bromo-5-fluorophenyl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714969
1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713785
1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714885

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714825) is 1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride is O=C1CC(S(=O)(=O)F)CN1CCCOc1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is GZRKKQOHJCRHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c14-10-2-4-11(5-3-10)20-7-1-6-16-9-12(8-13(16)17)21(15,18)19/h2-5,12H,1,6-9H2.
What are the key properties of 1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 319.33 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenoxy)propyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).