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

C8H11F2NO6S — CID 174629187

IUPAC1,1-difluoro-2-oxo-2-[1-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonic acid
SMILESCC(OC(=O)C(F)(F)S(=O)(=O)O)N1CCCC1=O
InChIInChI=1S/C8H11F2NO6S/c1-5(11-4-2-3-6(11)12)17-7(13)8(9,10)18(14,15)16/h5H,2-4H2,1H3,(H,14,15,16)
InChIKeyWWUGPRLJKWBHRQ-UHFFFAOYSA-N
MW287.24 g/mol
LogP-0.02
Rot. Bonds4

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

1,1-difluoro-2-oxo-2-[1-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonic acid (PubChem CID 174629187) has the molecular formula C8H11F2NO6S and a molecular weight of 287.24 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[1-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[1-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonic acid
PubChem CID174629187
Molecular FormulaC8H11F2NO6S
Molecular Weight287.24 g/mol
Exact Mass287.03
IUPAC Name1,1-difluoro-2-oxo-2-[1-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonic acid
SMILESCC(OC(=O)C(F)(F)S(=O)(=O)O)N1CCCC1=O
InChIInChI=1S/C8H11F2NO6S/c1-5(11-4-2-3-6(11)12)17-7(13)8(9,10)18(14,15)16/h5H,2-4H2,1H3,(H,14,15,16)
InChIKeyWWUGPRLJKWBHRQ-UHFFFAOYSA-N
XLogP-0.02
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-oxopyrrolidin-1-yl)ethyl 2,2-dimethylpropanoate
CID 19710525
methyl acetate;1-(2-oxopyrrolidin-1-yl)ethyl prop-2-enoate
CID 145448652
1-O-methyl 4-O-[1-(2-oxoazepan-1-yl)ethyl] (Z)-but-2-enedioate
CID 130244827
1-(2-oxoazepan-1-yl)ethyl 2-methylidenebutanoate
CID 134203916
methyl 2-hydroxy-2-(2-oxopyrrolidin-1-yl)acetate
CID 139781503
acetylene;1-propan-2-ylpyrrolidin-2-one
CID 178109061
1-[(2R)-1-hydroxypropan-2-yl]pyrrolidin-2-one
CID 104550452
methanethiol;(2S)-2-(2-oxopyrrolidin-1-yl)propanamide
CID 143300675
1-(1-hydroxyethyl)pyrrolidin-2-one;4-methylbenzenesulfonic acid
CID 175784876
2-(2-oxopyrrolidin-1-yl)propanehydrazide
CID 13150926
1,1-difluoro-2-oxo-2-(4-oxocyclohexyl)oxyethanesulfonic acid
CID 87986554
2-(2-oxoazepan-1-yl)propanoic acid
CID 23005468

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[1-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-oxo-2-[1-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonic acid (CID 174629187) is 1,1-difluoro-2-oxo-2-[1-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[1-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[1-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonic acid is CC(OC(=O)C(F)(F)S(=O)(=O)O)N1CCCC1=O.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[1-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonic acid?
The InChIKey is WWUGPRLJKWBHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO6S/c1-5(11-4-2-3-6(11)12)17-7(13)8(9,10)18(14,15)16/h5H,2-4H2,1H3,(H,14,15,16).
What are the key properties of 1,1-difluoro-2-oxo-2-[1-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonic acid?
1,1-difluoro-2-oxo-2-[1-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonic acid has a molecular weight of 287.24 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[1-(2-oxopyrrolidin-1-yl)ethoxy]ethanesulfonic acid is sourced from PubChem (CID 174629187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).