[4-(1-adamantyl)-2-pyridin-3-ylphenyl] trifluoromethanesulfonate

C22H22F3NO3S — CID 169054814

IUPAC[4-(1-adamantyl)-2-pyridin-3-ylphenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1-c1cccnc1)C(F)(F)F
InChIInChI=1S/C22H22F3NO3S/c23-22(24,25)30(27,28)29-20-4-3-18(9-19(20)17-2-1-5-26-13-17)21-10-14-6-15(11-21)8-16(7-14)12-21/h1-5,9,13-16H,6-8,10-12H2
InChIKeyKEQOBBCIYZPECZ-UHFFFAOYSA-N
MW437.48 g/mol
LogP5.44
Rot. Bonds4

About [4-(1-adamantyl)-2-pyridin-3-ylphenyl] trifluoromethanesulfonate

[4-(1-adamantyl)-2-pyridin-3-ylphenyl] trifluoromethanesulfonate (PubChem CID 169054814) has the molecular formula C22H22F3NO3S and a molecular weight of 437.48 g/mol. Its IUPAC name is [4-(1-adamantyl)-2-pyridin-3-ylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(1-adamantyl)-2-pyridin-3-ylphenyl] trifluoromethanesulfonate
PubChem CID169054814
Molecular FormulaC22H22F3NO3S
Molecular Weight437.48 g/mol
Exact Mass437.13
IUPAC Name[4-(1-adamantyl)-2-pyridin-3-ylphenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1-c1cccnc1)C(F)(F)F
InChIInChI=1S/C22H22F3NO3S/c23-22(24,25)30(27,28)29-20-4-3-18(9-19(20)17-2-1-5-26-13-17)21-10-14-6-15(11-21)8-16(7-14)12-21/h1-5,9,13-16H,6-8,10-12H2
InChIKeyKEQOBBCIYZPECZ-UHFFFAOYSA-N
XLogP5.44
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.48
LogP ≤ 55.44
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-(1-adamantyl)-2-pyridin-3-ylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(1-adamantyl)-2-pyridin-3-ylphenyl] trifluoromethanesulfonate (CID 169054814) is [4-(1-adamantyl)-2-pyridin-3-ylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(1-adamantyl)-2-pyridin-3-ylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(1-adamantyl)-2-pyridin-3-ylphenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1-c1cccnc1)C(F)(F)F.
What is the InChIKey of [4-(1-adamantyl)-2-pyridin-3-ylphenyl] trifluoromethanesulfonate?
The InChIKey is KEQOBBCIYZPECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3S/c23-22(24,25)30(27,28)29-20-4-3-18(9-19(20)17-2-1-5-26-13-17)21-10-14-6-15(11-21)8-16(7-14)12-21/h1-5,9,13-16H,6-8,10-12H2.
What are the key properties of [4-(1-adamantyl)-2-pyridin-3-ylphenyl] trifluoromethanesulfonate?
[4-(1-adamantyl)-2-pyridin-3-ylphenyl] trifluoromethanesulfonate has a molecular weight of 437.48 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)-2-pyridin-3-ylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 169054814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).