[4-(3,5-dimethyl-1-adamantyl)phenyl] trifluoromethanesulfonate

C19H23F3O3S — CID 86622665

IUPAC[4-(3,5-dimethyl-1-adamantyl)phenyl] trifluoromethanesulfonate
SMILESCC12CC3CC(C)(C1)CC(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)(C3)C2
InChIInChI=1S/C19H23F3O3S/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)14-3-5-15(6-4-14)25-26(23,24)19(20,21)22/h3-6,13H,7-12H2,1-2H3
InChIKeyLFJCUZOLNJUBDV-UHFFFAOYSA-N
MW388.45 g/mol
LogP5.16
Rot. Bonds3

About [4-(3,5-dimethyl-1-adamantyl)phenyl] trifluoromethanesulfonate

[4-(3,5-dimethyl-1-adamantyl)phenyl] trifluoromethanesulfonate (PubChem CID 86622665) has the molecular formula C19H23F3O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is [4-(3,5-dimethyl-1-adamantyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(3,5-dimethyl-1-adamantyl)phenyl] trifluoromethanesulfonate
PubChem CID86622665
Molecular FormulaC19H23F3O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name[4-(3,5-dimethyl-1-adamantyl)phenyl] trifluoromethanesulfonate
SMILESCC12CC3CC(C)(C1)CC(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)(C3)C2
InChIInChI=1S/C19H23F3O3S/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)14-3-5-15(6-4-14)25-26(23,24)19(20,21)22/h3-6,13H,7-12H2,1-2H3
InChIKeyLFJCUZOLNJUBDV-UHFFFAOYSA-N
XLogP5.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.16
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-(3,5-dimethyl-1-adamantyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(3,5-dimethyl-1-adamantyl)phenyl] trifluoromethanesulfonate (CID 86622665) is [4-(3,5-dimethyl-1-adamantyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(3,5-dimethyl-1-adamantyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(3,5-dimethyl-1-adamantyl)phenyl] trifluoromethanesulfonate is CC12CC3CC(C)(C1)CC(c1ccc(OS(=O)(=O)C(F)(F)F)cc1)(C3)C2.
What is the InChIKey of [4-(3,5-dimethyl-1-adamantyl)phenyl] trifluoromethanesulfonate?
The InChIKey is LFJCUZOLNJUBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3O3S/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)14-3-5-15(6-4-14)25-26(23,24)19(20,21)22/h3-6,13H,7-12H2,1-2H3.
What are the key properties of [4-(3,5-dimethyl-1-adamantyl)phenyl] trifluoromethanesulfonate?
[4-(3,5-dimethyl-1-adamantyl)phenyl] trifluoromethanesulfonate has a molecular weight of 388.45 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethyl-1-adamantyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86622665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).