(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate

C17H17F3O3S — CID 172878022

IUPAC(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)c(-c2ccccc2)c1
InChIInChI=1S/C17H17F3O3S/c1-16(2,3)13-9-10-15(23-24(21,22)17(18,19)20)14(11-13)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyLVUFWASNZJJDTB-UHFFFAOYSA-N
MW358.38 g/mol
LogP4.88
Rot. Bonds3

About (4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate

(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate (PubChem CID 172878022) has the molecular formula C17H17F3O3S and a molecular weight of 358.38 g/mol. Its IUPAC name is (4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
PubChem CID172878022
Molecular FormulaC17H17F3O3S
Molecular Weight358.38 g/mol
Exact Mass358.09
IUPAC Name(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)c(-c2ccccc2)c1
InChIInChI=1S/C17H17F3O3S/c1-16(2,3)13-9-10-15(23-24(21,22)17(18,19)20)14(11-13)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyLVUFWASNZJJDTB-UHFFFAOYSA-N
XLogP4.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 54.88
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-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate (CID 172878022) is (4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate is CC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)c(-c2ccccc2)c1.
What is the InChIKey of (4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate?
The InChIKey is LVUFWASNZJJDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O3S/c1-16(2,3)13-9-10-15(23-24(21,22)17(18,19)20)14(11-13)12-7-5-4-6-8-12/h4-11H,1-3H3.
What are the key properties of (4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate?
(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate has a molecular weight of 358.38 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 172878022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).