(azetidin-1-ylsulfonylamino) 2,2,2-trifluoroacetate

C5H7F3N2O4S — CID 175428874

IUPAC(azetidin-1-ylsulfonylamino) 2,2,2-trifluoroacetate
SMILESO=C(ONS(=O)(=O)N1CCC1)C(F)(F)F
InChIInChI=1S/C5H7F3N2O4S/c6-5(7,8)4(11)14-9-15(12,13)10-2-1-3-10/h9H,1-3H2
InChIKeyPQXNABOMRJQXLG-UHFFFAOYSA-N
MW248.18 g/mol
LogP-0.45
Rot. Bonds3

About (azetidin-1-ylsulfonylamino) 2,2,2-trifluoroacetate

(azetidin-1-ylsulfonylamino) 2,2,2-trifluoroacetate (PubChem CID 175428874) has the molecular formula C5H7F3N2O4S and a molecular weight of 248.18 g/mol. Its IUPAC name is (azetidin-1-ylsulfonylamino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(azetidin-1-ylsulfonylamino) 2,2,2-trifluoroacetate
PubChem CID175428874
Molecular FormulaC5H7F3N2O4S
Molecular Weight248.18 g/mol
Exact Mass248.01
IUPAC Name(azetidin-1-ylsulfonylamino) 2,2,2-trifluoroacetate
SMILESO=C(ONS(=O)(=O)N1CCC1)C(F)(F)F
InChIInChI=1S/C5H7F3N2O4S/c6-5(7,8)4(11)14-9-15(12,13)10-2-1-3-10/h9H,1-3H2
InChIKeyPQXNABOMRJQXLG-UHFFFAOYSA-N
XLogP-0.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Azetidine-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 175428876
3-Fluoroazetidine-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 176092943

Frequently Asked Questions

What is the IUPAC name of (azetidin-1-ylsulfonylamino) 2,2,2-trifluoroacetate?
The IUPAC name of (azetidin-1-ylsulfonylamino) 2,2,2-trifluoroacetate (CID 175428874) is (azetidin-1-ylsulfonylamino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (azetidin-1-ylsulfonylamino) 2,2,2-trifluoroacetate?
The canonical SMILES for (azetidin-1-ylsulfonylamino) 2,2,2-trifluoroacetate is O=C(ONS(=O)(=O)N1CCC1)C(F)(F)F.
What is the InChIKey of (azetidin-1-ylsulfonylamino) 2,2,2-trifluoroacetate?
The InChIKey is PQXNABOMRJQXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2O4S/c6-5(7,8)4(11)14-9-15(12,13)10-2-1-3-10/h9H,1-3H2.
What are the key properties of (azetidin-1-ylsulfonylamino) 2,2,2-trifluoroacetate?
(azetidin-1-ylsulfonylamino) 2,2,2-trifluoroacetate has a molecular weight of 248.18 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (azetidin-1-ylsulfonylamino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 175428874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).