[5-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride

C12H18FNO5S — CID 168675026

IUPAC[5-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESC#CCOCCOCCN1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H18FNO5S/c1-2-4-18-6-7-19-5-3-14-9-11(8-12(14)15)10-20(13,16)17/h1,11H,3-10H2
InChIKeyOSWJLHGVUCSTKH-UHFFFAOYSA-N
MW307.34 g/mol
LogP-0.20
Rot. Bonds9

About [5-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride

[5-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675026) has the molecular formula C12H18FNO5S and a molecular weight of 307.34 g/mol. Its IUPAC name is [5-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[5-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675026
Molecular FormulaC12H18FNO5S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name[5-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride
SMILESC#CCOCCOCCN1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H18FNO5S/c1-2-4-18-6-7-19-5-3-14-9-11(8-12(14)15)10-20(13,16)17/h1,11H,3-10H2
InChIKeyOSWJLHGVUCSTKH-UHFFFAOYSA-N
XLogP-0.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [5-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675026) is [5-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [5-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [5-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride is C#CCOCCOCCN1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [5-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is OSWJLHGVUCSTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO5S/c1-2-4-18-6-7-19-5-3-14-9-11(8-12(14)15)10-20(13,16)17/h1,11H,3-10H2.
What are the key properties of [5-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride?
[5-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 307.34 g/mol, XLogP of -0.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-1-[2-(2-prop-2-ynoxyethoxy)ethyl]pyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).