(3-oxo-3-phenylpropyl)azanium;trifluoromethanesulfonate

C10H12F3NO4S — CID 134925460

IUPAC(3-oxo-3-phenylpropyl)azanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[NH3+]CCC(=O)c1ccccc1
InChIInChI=1S/C9H11NO.CHF3O3S/c10-7-6-9(11)8-4-2-1-3-5-8;2-1(3,4)8(5,6)7/h1-5H,6-7,10H2;(H,5,6,7)
InChIKeyGKTMJGQWKTWILP-UHFFFAOYSA-N
MW299.27 g/mol
LogP0.55
Rot. Bonds3

About (3-oxo-3-phenylpropyl)azanium;trifluoromethanesulfonate

(3-oxo-3-phenylpropyl)azanium;trifluoromethanesulfonate (PubChem CID 134925460) has the molecular formula C10H12F3NO4S and a molecular weight of 299.27 g/mol. Its IUPAC name is (3-oxo-3-phenylpropyl)azanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-oxo-3-phenylpropyl)azanium;trifluoromethanesulfonate
PubChem CID134925460
Molecular FormulaC10H12F3NO4S
Molecular Weight299.27 g/mol
Exact Mass299.04
IUPAC Name(3-oxo-3-phenylpropyl)azanium;trifluoromethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)F.[NH3+]CCC(=O)c1ccccc1
InChIInChI=1S/C9H11NO.CHF3O3S/c10-7-6-9(11)8-4-2-1-3-5-8;2-1(3,4)8(5,6)7/h1-5H,6-7,10H2;(H,5,6,7)
InChIKeyGKTMJGQWKTWILP-UHFFFAOYSA-N
XLogP0.55
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-phenylpropyl)azanium;trifluoromethanesulfonate?
The IUPAC name of (3-oxo-3-phenylpropyl)azanium;trifluoromethanesulfonate (CID 134925460) is (3-oxo-3-phenylpropyl)azanium;trifluoromethanesulfonate.
What is the SMILES notation for (3-oxo-3-phenylpropyl)azanium;trifluoromethanesulfonate?
The canonical SMILES for (3-oxo-3-phenylpropyl)azanium;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.[NH3+]CCC(=O)c1ccccc1.
What is the InChIKey of (3-oxo-3-phenylpropyl)azanium;trifluoromethanesulfonate?
The InChIKey is GKTMJGQWKTWILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO.CHF3O3S/c10-7-6-9(11)8-4-2-1-3-5-8;2-1(3,4)8(5,6)7/h1-5H,6-7,10H2;(H,5,6,7).
What are the key properties of (3-oxo-3-phenylpropyl)azanium;trifluoromethanesulfonate?
(3-oxo-3-phenylpropyl)azanium;trifluoromethanesulfonate has a molecular weight of 299.27 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenylpropyl)azanium;trifluoromethanesulfonate is sourced from PubChem (CID 134925460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).