(4-tert-butyl-2-methyl-5-propan-2-ylphenyl) trifluoromethanesulfonate

C15H21F3O3S — CID 169256258

IUPAC(4-tert-butyl-2-methyl-5-propan-2-ylphenyl) trifluoromethanesulfonate
SMILESCc1cc(C(C)(C)C)c(C(C)C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H21F3O3S/c1-9(2)11-8-13(21-22(19,20)15(16,17)18)10(3)7-12(11)14(4,5)6/h7-9H,1-6H3
InChIKeyGPTJIMJPFJNWMY-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.64
Rot. Bonds3

About (4-tert-butyl-2-methyl-5-propan-2-ylphenyl) trifluoromethanesulfonate

(4-tert-butyl-2-methyl-5-propan-2-ylphenyl) trifluoromethanesulfonate (PubChem CID 169256258) has the molecular formula C15H21F3O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is (4-tert-butyl-2-methyl-5-propan-2-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-tert-butyl-2-methyl-5-propan-2-ylphenyl) trifluoromethanesulfonate
PubChem CID169256258
Molecular FormulaC15H21F3O3S
Molecular Weight338.39 g/mol
Exact Mass338.12
IUPAC Name(4-tert-butyl-2-methyl-5-propan-2-ylphenyl) trifluoromethanesulfonate
SMILESCc1cc(C(C)(C)C)c(C(C)C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H21F3O3S/c1-9(2)11-8-13(21-22(19,20)15(16,17)18)10(3)7-12(11)14(4,5)6/h7-9H,1-6H3
InChIKeyGPTJIMJPFJNWMY-UHFFFAOYSA-N
XLogP4.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.64
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-methyl-5-propan-2-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-tert-butyl-2-methyl-5-propan-2-ylphenyl) trifluoromethanesulfonate (CID 169256258) is (4-tert-butyl-2-methyl-5-propan-2-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-tert-butyl-2-methyl-5-propan-2-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-tert-butyl-2-methyl-5-propan-2-ylphenyl) trifluoromethanesulfonate is Cc1cc(C(C)(C)C)c(C(C)C)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (4-tert-butyl-2-methyl-5-propan-2-ylphenyl) trifluoromethanesulfonate?
The InChIKey is GPTJIMJPFJNWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O3S/c1-9(2)11-8-13(21-22(19,20)15(16,17)18)10(3)7-12(11)14(4,5)6/h7-9H,1-6H3.
What are the key properties of (4-tert-butyl-2-methyl-5-propan-2-ylphenyl) trifluoromethanesulfonate?
(4-tert-butyl-2-methyl-5-propan-2-ylphenyl) trifluoromethanesulfonate has a molecular weight of 338.39 g/mol, XLogP of 4.64, 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-methyl-5-propan-2-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 169256258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).