[1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] methanesulfonate

C18H18FNO5S — CID 87951462

IUPAC[1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)cc2)C1
InChIInChI=1S/C18H18FNO5S/c1-26(22,23)25-17-10-18(21)20(12-17)11-13-2-6-15(7-3-13)24-16-8-4-14(19)5-9-16/h2-9,17H,10-12H2,1H3
InChIKeyUFKSVZLIHFYRSW-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.70
Rot. Bonds6

About [1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] methanesulfonate

[1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] methanesulfonate (PubChem CID 87951462) has the molecular formula C18H18FNO5S and a molecular weight of 379.41 g/mol. Its IUPAC name is [1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] methanesulfonate
PubChem CID87951462
Molecular FormulaC18H18FNO5S
Molecular Weight379.41 g/mol
Exact Mass379.09
IUPAC Name[1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)cc2)C1
InChIInChI=1S/C18H18FNO5S/c1-26(22,23)25-17-10-18(21)20(12-17)11-13-2-6-15(7-3-13)24-16-8-4-14(19)5-9-16/h2-9,17H,10-12H2,1H3
InChIKeyUFKSVZLIHFYRSW-UHFFFAOYSA-N
XLogP2.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] methanesulfonate (CID 87951462) is [1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] methanesulfonate is CS(=O)(=O)OC1CC(=O)N(Cc2ccc(Oc3ccc(F)cc3)cc2)C1.
What is the InChIKey of [1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] methanesulfonate?
The InChIKey is UFKSVZLIHFYRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5S/c1-26(22,23)25-17-10-18(21)20(12-17)11-13-2-6-15(7-3-13)24-16-8-4-14(19)5-9-16/h2-9,17H,10-12H2,1H3.
What are the key properties of [1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] methanesulfonate?
[1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] methanesulfonate has a molecular weight of 379.41 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 87951462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).