[2-(1-adamantyl)-4-methoxyphenoxy] trifluoromethanesulfonate

C18H21F3O5S — CID 19920516

IUPAC[2-(1-adamantyl)-4-methoxyphenoxy] trifluoromethanesulfonate
SMILESCOc1ccc(OOS(=O)(=O)C(F)(F)F)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H21F3O5S/c1-24-14-2-3-16(25-26-27(22,23)18(19,20)21)15(7-14)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3
InChIKeyPMYQAWFJVICJKF-UHFFFAOYSA-N
MW406.42 g/mol
LogP4.32
Rot. Bonds5

About [2-(1-adamantyl)-4-methoxyphenoxy] trifluoromethanesulfonate

[2-(1-adamantyl)-4-methoxyphenoxy] trifluoromethanesulfonate (PubChem CID 19920516) has the molecular formula C18H21F3O5S and a molecular weight of 406.42 g/mol. Its IUPAC name is [2-(1-adamantyl)-4-methoxyphenoxy] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(1-adamantyl)-4-methoxyphenoxy] trifluoromethanesulfonate
PubChem CID19920516
Molecular FormulaC18H21F3O5S
Molecular Weight406.42 g/mol
Exact Mass406.11
IUPAC Name[2-(1-adamantyl)-4-methoxyphenoxy] trifluoromethanesulfonate
SMILESCOc1ccc(OOS(=O)(=O)C(F)(F)F)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H21F3O5S/c1-24-14-2-3-16(25-26-27(22,23)18(19,20)21)15(7-14)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3
InChIKeyPMYQAWFJVICJKF-UHFFFAOYSA-N
XLogP4.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-4-methoxyphenoxy] trifluoromethanesulfonate?
The IUPAC name of [2-(1-adamantyl)-4-methoxyphenoxy] trifluoromethanesulfonate (CID 19920516) is [2-(1-adamantyl)-4-methoxyphenoxy] trifluoromethanesulfonate.
What is the SMILES notation for [2-(1-adamantyl)-4-methoxyphenoxy] trifluoromethanesulfonate?
The canonical SMILES for [2-(1-adamantyl)-4-methoxyphenoxy] trifluoromethanesulfonate is COc1ccc(OOS(=O)(=O)C(F)(F)F)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-(1-adamantyl)-4-methoxyphenoxy] trifluoromethanesulfonate?
The InChIKey is PMYQAWFJVICJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O5S/c1-24-14-2-3-16(25-26-27(22,23)18(19,20)21)15(7-14)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3.
What are the key properties of [2-(1-adamantyl)-4-methoxyphenoxy] trifluoromethanesulfonate?
[2-(1-adamantyl)-4-methoxyphenoxy] trifluoromethanesulfonate has a molecular weight of 406.42 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-4-methoxyphenoxy] trifluoromethanesulfonate is sourced from PubChem (CID 19920516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).