(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyl-triethylazanium

C9H18F2NO4S+ — CID 163676329

IUPAC(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyl-triethylazanium
SMILESCC[N+](CC)(CC)S(=O)(=O)C(F)(F)C(=O)OC
InChIInChI=1S/C9H18F2NO4S/c1-5-12(6-2,7-3)17(14,15)9(10,11)8(13)16-4/h5-7H2,1-4H3/q+1
InChIKeyMESUYALRUXQOMR-UHFFFAOYSA-N
MW274.31 g/mol
LogP0.96
Rot. Bonds6

About (1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyl-triethylazanium

(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyl-triethylazanium (PubChem CID 163676329) has the molecular formula C9H18F2NO4S+ and a molecular weight of 274.31 g/mol. Its IUPAC name is (1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyl-triethylazanium.

Molecular Properties

Compound Name(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyl-triethylazanium
PubChem CID163676329
Molecular FormulaC9H18F2NO4S+
Molecular Weight274.31 g/mol
Exact Mass274.09
IUPAC Name(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyl-triethylazanium
SMILESCC[N+](CC)(CC)S(=O)(=O)C(F)(F)C(=O)OC
InChIInChI=1S/C9H18F2NO4S/c1-5-12(6-2,7-3)17(14,15)9(10,11)8(13)16-4/h5-7H2,1-4H3/q+1
InChIKeyMESUYALRUXQOMR-UHFFFAOYSA-N
XLogP0.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyl-triethylazanium?
The IUPAC name of (1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyl-triethylazanium (CID 163676329) is (1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyl-triethylazanium.
What is the SMILES notation for (1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyl-triethylazanium?
The canonical SMILES for (1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyl-triethylazanium is CC[N+](CC)(CC)S(=O)(=O)C(F)(F)C(=O)OC.
What is the InChIKey of (1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyl-triethylazanium?
The InChIKey is MESUYALRUXQOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2NO4S/c1-5-12(6-2,7-3)17(14,15)9(10,11)8(13)16-4/h5-7H2,1-4H3/q+1.
What are the key properties of (1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyl-triethylazanium?
(1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyl-triethylazanium has a molecular weight of 274.31 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-2-methoxy-2-oxoethyl)sulfonyl-triethylazanium is sourced from PubChem (CID 163676329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).