1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate

C8H10F2NO6S- — CID 58520241

IUPAC1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate
SMILESO=C1CCCN1CCOC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C8H11F2NO6S/c9-8(10,18(14,15)16)7(13)17-5-4-11-3-1-2-6(11)12/h1-5H2,(H,14,15,16)/p-1
InChIKeyKAPVMAZQUFVAFG-UHFFFAOYSA-M
MW286.23 g/mol
LogP-0.71
Rot. Bonds5

About 1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate

1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate (PubChem CID 58520241) has the molecular formula C8H10F2NO6S- and a molecular weight of 286.23 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate
PubChem CID58520241
Molecular FormulaC8H10F2NO6S-
Molecular Weight286.23 g/mol
Exact Mass286.02
IUPAC Name1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate
SMILESO=C1CCCN1CCOC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C8H11F2NO6S/c9-8(10,18(14,15)16)7(13)17-5-4-11-3-1-2-6(11)12/h1-5H2,(H,14,15,16)/p-1
InChIKeyKAPVMAZQUFVAFG-UHFFFAOYSA-M
XLogP-0.71
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate?
The IUPAC name of 1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate (CID 58520241) is 1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate is O=C1CCCN1CCOC(=O)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate?
The InChIKey is KAPVMAZQUFVAFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11F2NO6S/c9-8(10,18(14,15)16)7(13)17-5-4-11-3-1-2-6(11)12/h1-5H2,(H,14,15,16)/p-1.
What are the key properties of 1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate?
1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate has a molecular weight of 286.23 g/mol, XLogP of -0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonate is sourced from PubChem (CID 58520241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).