(3,5-ditert-butyl-2-pyridin-2-ylphenyl) trifluoromethanesulfonate

C20H24F3NO3S — CID 135076486

IUPAC(3,5-ditert-butyl-2-pyridin-2-ylphenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(OS(=O)(=O)C(F)(F)F)c(-c2ccccn2)c(C(C)(C)C)c1
InChIInChI=1S/C20H24F3NO3S/c1-18(2,3)13-11-14(19(4,5)6)17(15-9-7-8-10-24-15)16(12-13)27-28(25,26)20(21,22)23/h7-12H,1-6H3
InChIKeyLRXYLGOSLGMOPR-UHFFFAOYSA-N
MW415.48 g/mol
LogP5.57
Rot. Bonds3

About (3,5-ditert-butyl-2-pyridin-2-ylphenyl) trifluoromethanesulfonate

(3,5-ditert-butyl-2-pyridin-2-ylphenyl) trifluoromethanesulfonate (PubChem CID 135076486) has the molecular formula C20H24F3NO3S and a molecular weight of 415.48 g/mol. Its IUPAC name is (3,5-ditert-butyl-2-pyridin-2-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,5-ditert-butyl-2-pyridin-2-ylphenyl) trifluoromethanesulfonate
PubChem CID135076486
Molecular FormulaC20H24F3NO3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name(3,5-ditert-butyl-2-pyridin-2-ylphenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(OS(=O)(=O)C(F)(F)F)c(-c2ccccn2)c(C(C)(C)C)c1
InChIInChI=1S/C20H24F3NO3S/c1-18(2,3)13-11-14(19(4,5)6)17(15-9-7-8-10-24-15)16(12-13)27-28(25,26)20(21,22)23/h7-12H,1-6H3
InChIKeyLRXYLGOSLGMOPR-UHFFFAOYSA-N
XLogP5.57
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.48
LogP ≤ 55.57
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 (3,5-ditert-butyl-2-pyridin-2-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3,5-ditert-butyl-2-pyridin-2-ylphenyl) trifluoromethanesulfonate (CID 135076486) is (3,5-ditert-butyl-2-pyridin-2-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3,5-ditert-butyl-2-pyridin-2-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3,5-ditert-butyl-2-pyridin-2-ylphenyl) trifluoromethanesulfonate is CC(C)(C)c1cc(OS(=O)(=O)C(F)(F)F)c(-c2ccccn2)c(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butyl-2-pyridin-2-ylphenyl) trifluoromethanesulfonate?
The InChIKey is LRXYLGOSLGMOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO3S/c1-18(2,3)13-11-14(19(4,5)6)17(15-9-7-8-10-24-15)16(12-13)27-28(25,26)20(21,22)23/h7-12H,1-6H3.
What are the key properties of (3,5-ditert-butyl-2-pyridin-2-ylphenyl) trifluoromethanesulfonate?
(3,5-ditert-butyl-2-pyridin-2-ylphenyl) trifluoromethanesulfonate has a molecular weight of 415.48 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-2-pyridin-2-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 135076486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).