(1-phosphanylpiperidin-4-yl) trifluoromethanesulfonate

C6H11F3NO3PS — CID 59903763

IUPAC(1-phosphanylpiperidin-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCN(P)CC1)C(F)(F)F
InChIInChI=1S/C6H11F3NO3PS/c7-6(8,9)15(11,12)13-5-1-3-10(14)4-2-5/h5H,1-4,14H2
InChIKeyMKOMXOWFMUMJLC-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.11
Rot. Bonds2

About (1-phosphanylpiperidin-4-yl) trifluoromethanesulfonate

(1-phosphanylpiperidin-4-yl) trifluoromethanesulfonate (PubChem CID 59903763) has the molecular formula C6H11F3NO3PS and a molecular weight of 265.19 g/mol. Its IUPAC name is (1-phosphanylpiperidin-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1-phosphanylpiperidin-4-yl) trifluoromethanesulfonate
PubChem CID59903763
Molecular FormulaC6H11F3NO3PS
Molecular Weight265.19 g/mol
Exact Mass265.01
IUPAC Name(1-phosphanylpiperidin-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCN(P)CC1)C(F)(F)F
InChIInChI=1S/C6H11F3NO3PS/c7-6(8,9)15(11,12)13-5-1-3-10(14)4-2-5/h5H,1-4,14H2
InChIKeyMKOMXOWFMUMJLC-UHFFFAOYSA-N
XLogP1.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'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-phosphanylpiperidin-4-yl) trifluoromethanesulfonate?
The IUPAC name of (1-phosphanylpiperidin-4-yl) trifluoromethanesulfonate (CID 59903763) is (1-phosphanylpiperidin-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1-phosphanylpiperidin-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (1-phosphanylpiperidin-4-yl) trifluoromethanesulfonate is O=S(=O)(OC1CCN(P)CC1)C(F)(F)F.
What is the InChIKey of (1-phosphanylpiperidin-4-yl) trifluoromethanesulfonate?
The InChIKey is MKOMXOWFMUMJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3NO3PS/c7-6(8,9)15(11,12)13-5-1-3-10(14)4-2-5/h5H,1-4,14H2.
What are the key properties of (1-phosphanylpiperidin-4-yl) trifluoromethanesulfonate?
(1-phosphanylpiperidin-4-yl) trifluoromethanesulfonate has a molecular weight of 265.19 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phosphanylpiperidin-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 59903763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).