1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C13H16FNO5S — CID 168714015

IUPAC1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCOCCOc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C13H16FNO5S/c1-19-6-7-20-11-4-2-10(3-5-11)15-9-12(8-13(15)16)21(14,17)18/h2-5,12H,6-9H2,1H3
InChIKeyLSGDSPROKMVJFS-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.12
Rot. Bonds6

About 1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714015) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714015
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCOCCOc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1
InChIInChI=1S/C13H16FNO5S/c1-19-6-7-20-11-4-2-10(3-5-11)15-9-12(8-13(15)16)21(14,17)18/h2-5,12H,6-9H2,1H3
InChIKeyLSGDSPROKMVJFS-UHFFFAOYSA-N
XLogP1.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713785
1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708506
5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-sulfonyl chloride
CID 168711179
4-(aminomethyl)-1-[4-(2-methoxyethoxy)phenyl]pyrrolidin-2-one
CID 112514915
1-[4-(4-bromophenoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715505
1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714211
1-[4-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716006
1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717113
5-oxo-1-(4-phenylphenyl)pyrrolidine-3-sulfonyl fluoride
CID 168715472
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl fluoride
CID 168715991
1-(6-ethoxy-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713786
1-[4-(2-methylsulfanylethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714210

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714015) is 1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride is COCCOc1ccc(N2CC(S(=O)(=O)F)CC2=O)cc1.
What is the InChIKey of 1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is LSGDSPROKMVJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-19-6-7-20-11-4-2-10(3-5-11)15-9-12(8-13(15)16)21(14,17)18/h2-5,12H,6-9H2,1H3.
What are the key properties of 1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 317.34 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).