(4-pentan-2-ylphenyl) trifluoromethanesulfonate

C12H15F3O3S — CID 54117873

IUPAC(4-pentan-2-ylphenyl) trifluoromethanesulfonate
SMILESCCCC(C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O3S/c1-3-4-9(2)10-5-7-11(8-6-10)18-19(16,17)12(13,14)15/h5-9H,3-4H2,1-2H3
InChIKeyNLPYHWAGIOHCBD-UHFFFAOYSA-N
MW296.31 g/mol
LogP3.82
Rot. Bonds5

About (4-pentan-2-ylphenyl) trifluoromethanesulfonate

(4-pentan-2-ylphenyl) trifluoromethanesulfonate (PubChem CID 54117873) has the molecular formula C12H15F3O3S and a molecular weight of 296.31 g/mol. Its IUPAC name is (4-pentan-2-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-pentan-2-ylphenyl) trifluoromethanesulfonate
PubChem CID54117873
Molecular FormulaC12H15F3O3S
Molecular Weight296.31 g/mol
Exact Mass296.07
IUPAC Name(4-pentan-2-ylphenyl) trifluoromethanesulfonate
SMILESCCCC(C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O3S/c1-3-4-9(2)10-5-7-11(8-6-10)18-19(16,17)12(13,14)15/h5-9H,3-4H2,1-2H3
InChIKeyNLPYHWAGIOHCBD-UHFFFAOYSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 53.82
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-pentan-2-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-pentan-2-ylphenyl) trifluoromethanesulfonate (CID 54117873) is (4-pentan-2-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-pentan-2-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-pentan-2-ylphenyl) trifluoromethanesulfonate is CCCC(C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-pentan-2-ylphenyl) trifluoromethanesulfonate?
The InChIKey is NLPYHWAGIOHCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3S/c1-3-4-9(2)10-5-7-11(8-6-10)18-19(16,17)12(13,14)15/h5-9H,3-4H2,1-2H3.
What are the key properties of (4-pentan-2-ylphenyl) trifluoromethanesulfonate?
(4-pentan-2-ylphenyl) trifluoromethanesulfonate has a molecular weight of 296.31 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentan-2-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 54117873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).