[4-(2-pyridin-2-ylethyl)phenyl] trifluoromethanesulfonate

C14H12F3NO3S — CID 87290071

IUPAC[4-(2-pyridin-2-ylethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(CCc2ccccn2)cc1)C(F)(F)F
InChIInChI=1S/C14H12F3NO3S/c15-14(16,17)22(19,20)21-13-8-5-11(6-9-13)4-7-12-3-1-2-10-18-12/h1-3,5-6,8-10H,4,7H2
InChIKeyYQOIDOCYEQXVRQ-UHFFFAOYSA-N
MW331.31 g/mol
LogP3.10
Rot. Bonds5

About [4-(2-pyridin-2-ylethyl)phenyl] trifluoromethanesulfonate

[4-(2-pyridin-2-ylethyl)phenyl] trifluoromethanesulfonate (PubChem CID 87290071) has the molecular formula C14H12F3NO3S and a molecular weight of 331.31 g/mol. Its IUPAC name is [4-(2-pyridin-2-ylethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(2-pyridin-2-ylethyl)phenyl] trifluoromethanesulfonate
PubChem CID87290071
Molecular FormulaC14H12F3NO3S
Molecular Weight331.31 g/mol
Exact Mass331.05
IUPAC Name[4-(2-pyridin-2-ylethyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(CCc2ccccn2)cc1)C(F)(F)F
InChIInChI=1S/C14H12F3NO3S/c15-14(16,17)22(19,20)21-13-8-5-11(6-9-13)4-7-12-3-1-2-10-18-12/h1-3,5-6,8-10H,4,7H2
InChIKeyYQOIDOCYEQXVRQ-UHFFFAOYSA-N
XLogP3.10
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 53.10
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 [4-(2-pyridin-2-ylethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(2-pyridin-2-ylethyl)phenyl] trifluoromethanesulfonate (CID 87290071) is [4-(2-pyridin-2-ylethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(2-pyridin-2-ylethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(2-pyridin-2-ylethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(CCc2ccccn2)cc1)C(F)(F)F.
What is the InChIKey of [4-(2-pyridin-2-ylethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is YQOIDOCYEQXVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3S/c15-14(16,17)22(19,20)21-13-8-5-11(6-9-13)4-7-12-3-1-2-10-18-12/h1-3,5-6,8-10H,4,7H2.
What are the key properties of [4-(2-pyridin-2-ylethyl)phenyl] trifluoromethanesulfonate?
[4-(2-pyridin-2-ylethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 331.31 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-pyridin-2-ylethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87290071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).