(3-fluorooxetan-3-yl)methyl trifluoromethanesulfonate

C5H6F4O4S — CID 131965003

IUPAC(3-fluorooxetan-3-yl)methyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC1(F)COC1)C(F)(F)F
InChIInChI=1S/C5H6F4O4S/c6-4(1-12-2-4)3-13-14(10,11)5(7,8)9/h1-3H2
InChIKeyNRFAXNJRJNGYJX-UHFFFAOYSA-N
MW238.16 g/mol
LogP0.59
Rot. Bonds3

About (3-fluorooxetan-3-yl)methyl trifluoromethanesulfonate

(3-fluorooxetan-3-yl)methyl trifluoromethanesulfonate (PubChem CID 131965003) has the molecular formula C5H6F4O4S and a molecular weight of 238.16 g/mol. Its IUPAC name is (3-fluorooxetan-3-yl)methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-fluorooxetan-3-yl)methyl trifluoromethanesulfonate
PubChem CID131965003
Molecular FormulaC5H6F4O4S
Molecular Weight238.16 g/mol
Exact Mass237.99
IUPAC Name(3-fluorooxetan-3-yl)methyl trifluoromethanesulfonate
SMILESO=S(=O)(OCC1(F)COC1)C(F)(F)F
InChIInChI=1S/C5H6F4O4S/c6-4(1-12-2-4)3-13-14(10,11)5(7,8)9/h1-3H2
InChIKeyNRFAXNJRJNGYJX-UHFFFAOYSA-N
XLogP0.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-fluorooxetan-3-yl)methyl trifluoromethanesulfonate?
The IUPAC name of (3-fluorooxetan-3-yl)methyl trifluoromethanesulfonate (CID 131965003) is (3-fluorooxetan-3-yl)methyl trifluoromethanesulfonate.
What is the SMILES notation for (3-fluorooxetan-3-yl)methyl trifluoromethanesulfonate?
The canonical SMILES for (3-fluorooxetan-3-yl)methyl trifluoromethanesulfonate is O=S(=O)(OCC1(F)COC1)C(F)(F)F.
What is the InChIKey of (3-fluorooxetan-3-yl)methyl trifluoromethanesulfonate?
The InChIKey is NRFAXNJRJNGYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F4O4S/c6-4(1-12-2-4)3-13-14(10,11)5(7,8)9/h1-3H2.
What are the key properties of (3-fluorooxetan-3-yl)methyl trifluoromethanesulfonate?
(3-fluorooxetan-3-yl)methyl trifluoromethanesulfonate has a molecular weight of 238.16 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorooxetan-3-yl)methyl trifluoromethanesulfonate is sourced from PubChem (CID 131965003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).