azetidin-3-yloxysulfonylmethyl 2,2,2-trifluoroacetate

C6H8F3NO5S — CID 162368147

IUPACazetidin-3-yloxysulfonylmethyl 2,2,2-trifluoroacetate
SMILESO=C(OCS(=O)(=O)OC1CNC1)C(F)(F)F
InChIInChI=1S/C6H8F3NO5S/c7-6(8,9)5(11)14-3-16(12,13)15-4-1-10-2-4/h4,10H,1-3H2
InChIKeyQXANYMOTYSFCNQ-UHFFFAOYSA-N
MW263.19 g/mol
LogP-0.63
Rot. Bonds4

About azetidin-3-yloxysulfonylmethyl 2,2,2-trifluoroacetate

azetidin-3-yloxysulfonylmethyl 2,2,2-trifluoroacetate (PubChem CID 162368147) has the molecular formula C6H8F3NO5S and a molecular weight of 263.19 g/mol. Its IUPAC name is azetidin-3-yloxysulfonylmethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameazetidin-3-yloxysulfonylmethyl 2,2,2-trifluoroacetate
PubChem CID162368147
Molecular FormulaC6H8F3NO5S
Molecular Weight263.19 g/mol
Exact Mass263.01
IUPAC Nameazetidin-3-yloxysulfonylmethyl 2,2,2-trifluoroacetate
SMILESO=C(OCS(=O)(=O)OC1CNC1)C(F)(F)F
InChIInChI=1S/C6H8F3NO5S/c7-6(8,9)5(11)14-3-16(12,13)15-4-1-10-2-4/h4,10H,1-3H2
InChIKeyQXANYMOTYSFCNQ-UHFFFAOYSA-N
XLogP-0.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azetidin-3-yloxysulfonylmethyl 2,2,2-trifluoroacetate?
The IUPAC name of azetidin-3-yloxysulfonylmethyl 2,2,2-trifluoroacetate (CID 162368147) is azetidin-3-yloxysulfonylmethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for azetidin-3-yloxysulfonylmethyl 2,2,2-trifluoroacetate?
The canonical SMILES for azetidin-3-yloxysulfonylmethyl 2,2,2-trifluoroacetate is O=C(OCS(=O)(=O)OC1CNC1)C(F)(F)F.
What is the InChIKey of azetidin-3-yloxysulfonylmethyl 2,2,2-trifluoroacetate?
The InChIKey is QXANYMOTYSFCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO5S/c7-6(8,9)5(11)14-3-16(12,13)15-4-1-10-2-4/h4,10H,1-3H2.
What are the key properties of azetidin-3-yloxysulfonylmethyl 2,2,2-trifluoroacetate?
azetidin-3-yloxysulfonylmethyl 2,2,2-trifluoroacetate has a molecular weight of 263.19 g/mol, XLogP of -0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yloxysulfonylmethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 162368147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).