2-[2-fluorosulfonyloxyethyl(dimethyl)azaniumyl]acetate

C6H12FNO5S — CID 140799706

IUPAC2-[2-fluorosulfonyloxyethyl(dimethyl)azaniumyl]acetate
SMILESC[N+](C)(CCOS(=O)(=O)F)CC(=O)[O-]
InChIInChI=1S/C6H12FNO5S/c1-8(2,5-6(9)10)3-4-13-14(7,11)12/h3-5H2,1-2H3
InChIKeyXLAFAZCGGLXVGO-UHFFFAOYSA-N
MW229.23 g/mol
LogP-1.96
Rot. Bonds6

About 2-[2-fluorosulfonyloxyethyl(dimethyl)azaniumyl]acetate

2-[2-fluorosulfonyloxyethyl(dimethyl)azaniumyl]acetate (PubChem CID 140799706) has the molecular formula C6H12FNO5S and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-[2-fluorosulfonyloxyethyl(dimethyl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[2-fluorosulfonyloxyethyl(dimethyl)azaniumyl]acetate
PubChem CID140799706
Molecular FormulaC6H12FNO5S
Molecular Weight229.23 g/mol
Exact Mass229.04
IUPAC Name2-[2-fluorosulfonyloxyethyl(dimethyl)azaniumyl]acetate
SMILESC[N+](C)(CCOS(=O)(=O)F)CC(=O)[O-]
InChIInChI=1S/C6H12FNO5S/c1-8(2,5-6(9)10)3-4-13-14(7,11)12/h3-5H2,1-2H3
InChIKeyXLAFAZCGGLXVGO-UHFFFAOYSA-N
XLogP-1.96
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-1.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[2-fluorosulfonyloxyethyl(dimethyl)azaniumyl]acetate?
The IUPAC name of 2-[2-fluorosulfonyloxyethyl(dimethyl)azaniumyl]acetate (CID 140799706) is 2-[2-fluorosulfonyloxyethyl(dimethyl)azaniumyl]acetate.
What is the SMILES notation for 2-[2-fluorosulfonyloxyethyl(dimethyl)azaniumyl]acetate?
The canonical SMILES for 2-[2-fluorosulfonyloxyethyl(dimethyl)azaniumyl]acetate is C[N+](C)(CCOS(=O)(=O)F)CC(=O)[O-].
What is the InChIKey of 2-[2-fluorosulfonyloxyethyl(dimethyl)azaniumyl]acetate?
The InChIKey is XLAFAZCGGLXVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12FNO5S/c1-8(2,5-6(9)10)3-4-13-14(7,11)12/h3-5H2,1-2H3.
What are the key properties of 2-[2-fluorosulfonyloxyethyl(dimethyl)azaniumyl]acetate?
2-[2-fluorosulfonyloxyethyl(dimethyl)azaniumyl]acetate has a molecular weight of 229.23 g/mol, XLogP of -1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluorosulfonyloxyethyl(dimethyl)azaniumyl]acetate is sourced from PubChem (CID 140799706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).