[4-(1-adamantyl)phenyl] trifluoromethanesulfonate

C17H19F3O3S — CID 11667641

IUPAC[4-(1-adamantyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(F)(F)F
InChIInChI=1S/C17H19F3O3S/c18-17(19,20)24(21,22)23-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2
InChIKeyWFYDWLVJOHAMEA-UHFFFAOYSA-N
MW360.40 g/mol
LogP4.38
Rot. Bonds3

About [4-(1-adamantyl)phenyl] trifluoromethanesulfonate

[4-(1-adamantyl)phenyl] trifluoromethanesulfonate (PubChem CID 11667641) has the molecular formula C17H19F3O3S and a molecular weight of 360.40 g/mol. Its IUPAC name is [4-(1-adamantyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(1-adamantyl)phenyl] trifluoromethanesulfonate
PubChem CID11667641
Molecular FormulaC17H19F3O3S
Molecular Weight360.40 g/mol
Exact Mass360.10
IUPAC Name[4-(1-adamantyl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(F)(F)F
InChIInChI=1S/C17H19F3O3S/c18-17(19,20)24(21,22)23-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2
InChIKeyWFYDWLVJOHAMEA-UHFFFAOYSA-N
XLogP4.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(1-adamantyl)phenyl] trifluoromethanesulfonate (CID 11667641) is [4-(1-adamantyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(1-adamantyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(1-adamantyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(F)(F)F.
What is the InChIKey of [4-(1-adamantyl)phenyl] trifluoromethanesulfonate?
The InChIKey is WFYDWLVJOHAMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O3S/c18-17(19,20)24(21,22)23-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2.
What are the key properties of [4-(1-adamantyl)phenyl] trifluoromethanesulfonate?
[4-(1-adamantyl)phenyl] trifluoromethanesulfonate has a molecular weight of 360.40 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11667641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).