[4-acetyl-3-(4-tert-butylphenyl)phenyl] trifluoromethanesulfonate

C19H19F3O4S — CID 102424278

IUPAC[4-acetyl-3-(4-tert-butylphenyl)phenyl] trifluoromethanesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H19F3O4S/c1-12(23)16-10-9-15(26-27(24,25)19(20,21)22)11-17(16)13-5-7-14(8-6-13)18(2,3)4/h5-11H,1-4H3
InChIKeyZQUZYIXMZMRFMI-UHFFFAOYSA-N
MW400.42 g/mol
LogP5.08
Rot. Bonds4

About [4-acetyl-3-(4-tert-butylphenyl)phenyl] trifluoromethanesulfonate

[4-acetyl-3-(4-tert-butylphenyl)phenyl] trifluoromethanesulfonate (PubChem CID 102424278) has the molecular formula C19H19F3O4S and a molecular weight of 400.42 g/mol. Its IUPAC name is [4-acetyl-3-(4-tert-butylphenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-acetyl-3-(4-tert-butylphenyl)phenyl] trifluoromethanesulfonate
PubChem CID102424278
Molecular FormulaC19H19F3O4S
Molecular Weight400.42 g/mol
Exact Mass400.10
IUPAC Name[4-acetyl-3-(4-tert-butylphenyl)phenyl] trifluoromethanesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H19F3O4S/c1-12(23)16-10-9-15(26-27(24,25)19(20,21)22)11-17(16)13-5-7-14(8-6-13)18(2,3)4/h5-11H,1-4H3
InChIKeyZQUZYIXMZMRFMI-UHFFFAOYSA-N
XLogP5.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.42
LogP ≤ 55.08
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-acetyl-3-(4-tert-butylphenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-acetyl-3-(4-tert-butylphenyl)phenyl] trifluoromethanesulfonate (CID 102424278) is [4-acetyl-3-(4-tert-butylphenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-acetyl-3-(4-tert-butylphenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-acetyl-3-(4-tert-butylphenyl)phenyl] trifluoromethanesulfonate is CC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [4-acetyl-3-(4-tert-butylphenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is ZQUZYIXMZMRFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O4S/c1-12(23)16-10-9-15(26-27(24,25)19(20,21)22)11-17(16)13-5-7-14(8-6-13)18(2,3)4/h5-11H,1-4H3.
What are the key properties of [4-acetyl-3-(4-tert-butylphenyl)phenyl] trifluoromethanesulfonate?
[4-acetyl-3-(4-tert-butylphenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 400.42 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyl-3-(4-tert-butylphenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 102424278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).