(1-phenacylazetidin-3-yl) trifluoromethanesulfonate

C12H12F3NO4S — CID 170379845

IUPAC(1-phenacylazetidin-3-yl) trifluoromethanesulfonate
SMILESO=C(CN1CC(OS(=O)(=O)C(F)(F)F)C1)c1ccccc1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)21(18,19)20-10-6-16(7-10)8-11(17)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyJNUQFUGIKKVDBD-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.42
Rot. Bonds5

About (1-phenacylazetidin-3-yl) trifluoromethanesulfonate

(1-phenacylazetidin-3-yl) trifluoromethanesulfonate (PubChem CID 170379845) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is (1-phenacylazetidin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-phenacylazetidin-3-yl) trifluoromethanesulfonate
PubChem CID170379845
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name(1-phenacylazetidin-3-yl) trifluoromethanesulfonate
SMILESO=C(CN1CC(OS(=O)(=O)C(F)(F)F)C1)c1ccccc1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)21(18,19)20-10-6-16(7-10)8-11(17)9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyJNUQFUGIKKVDBD-UHFFFAOYSA-N
XLogP1.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1-phenacylazetidin-3-yl) trifluoromethanesulfonate?
The IUPAC name of (1-phenacylazetidin-3-yl) trifluoromethanesulfonate (CID 170379845) is (1-phenacylazetidin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-phenacylazetidin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-phenacylazetidin-3-yl) trifluoromethanesulfonate is O=C(CN1CC(OS(=O)(=O)C(F)(F)F)C1)c1ccccc1.
What is the InChIKey of (1-phenacylazetidin-3-yl) trifluoromethanesulfonate?
The InChIKey is JNUQFUGIKKVDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c13-12(14,15)21(18,19)20-10-6-16(7-10)8-11(17)9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of (1-phenacylazetidin-3-yl) trifluoromethanesulfonate?
(1-phenacylazetidin-3-yl) trifluoromethanesulfonate has a molecular weight of 323.29 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenacylazetidin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 170379845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).