(2-prop-1-en-2-yl-4-pyridinyl) trifluoromethanesulfonate

C9H8F3NO3S — CID 139986401

IUPAC(2-prop-1-en-2-yl-4-pyridinyl) trifluoromethanesulfonate
SMILESC=C(C)c1cc(OS(=O)(=O)C(F)(F)F)ccn1
InChIInChI=1S/C9H8F3NO3S/c1-6(2)8-5-7(3-4-13-8)16-17(14,15)9(10,11)12/h3-5H,1H2,2H3
InChIKeyWJQXAYYMNIJAAC-UHFFFAOYSA-N
MW267.23 g/mol
LogP2.34
Rot. Bonds3

About (2-prop-1-en-2-yl-4-pyridinyl) trifluoromethanesulfonate

(2-prop-1-en-2-yl-4-pyridinyl) trifluoromethanesulfonate (PubChem CID 139986401) has the molecular formula C9H8F3NO3S and a molecular weight of 267.23 g/mol. Its IUPAC name is (2-prop-1-en-2-yl-4-pyridinyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-prop-1-en-2-yl-4-pyridinyl) trifluoromethanesulfonate
PubChem CID139986401
Molecular FormulaC9H8F3NO3S
Molecular Weight267.23 g/mol
Exact Mass267.02
IUPAC Name(2-prop-1-en-2-yl-4-pyridinyl) trifluoromethanesulfonate
SMILESC=C(C)c1cc(OS(=O)(=O)C(F)(F)F)ccn1
InChIInChI=1S/C9H8F3NO3S/c1-6(2)8-5-7(3-4-13-8)16-17(14,15)9(10,11)12/h3-5H,1H2,2H3
InChIKeyWJQXAYYMNIJAAC-UHFFFAOYSA-N
XLogP2.34
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.34
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 (2-prop-1-en-2-yl-4-pyridinyl) trifluoromethanesulfonate?
The IUPAC name of (2-prop-1-en-2-yl-4-pyridinyl) trifluoromethanesulfonate (CID 139986401) is (2-prop-1-en-2-yl-4-pyridinyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-prop-1-en-2-yl-4-pyridinyl) trifluoromethanesulfonate?
The canonical SMILES for (2-prop-1-en-2-yl-4-pyridinyl) trifluoromethanesulfonate is C=C(C)c1cc(OS(=O)(=O)C(F)(F)F)ccn1.
What is the InChIKey of (2-prop-1-en-2-yl-4-pyridinyl) trifluoromethanesulfonate?
The InChIKey is WJQXAYYMNIJAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3S/c1-6(2)8-5-7(3-4-13-8)16-17(14,15)9(10,11)12/h3-5H,1H2,2H3.
What are the key properties of (2-prop-1-en-2-yl-4-pyridinyl) trifluoromethanesulfonate?
(2-prop-1-en-2-yl-4-pyridinyl) trifluoromethanesulfonate has a molecular weight of 267.23 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-prop-1-en-2-yl-4-pyridinyl) trifluoromethanesulfonate is sourced from PubChem (CID 139986401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).