(4-tert-butyl-3-chlorophenyl) trifluoromethanesulfonate

C11H12ClF3O3S — CID 86654786

IUPAC(4-tert-butyl-3-chlorophenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C11H12ClF3O3S/c1-10(2,3)8-5-4-7(6-9(8)12)18-19(16,17)11(13,14)15/h4-6H,1-3H3
InChIKeyHFCVCBNEEWSKHR-UHFFFAOYSA-N
MW316.73 g/mol
LogP3.87
Rot. Bonds2

About (4-tert-butyl-3-chlorophenyl) trifluoromethanesulfonate

(4-tert-butyl-3-chlorophenyl) trifluoromethanesulfonate (PubChem CID 86654786) has the molecular formula C11H12ClF3O3S and a molecular weight of 316.73 g/mol. Its IUPAC name is (4-tert-butyl-3-chlorophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-tert-butyl-3-chlorophenyl) trifluoromethanesulfonate
PubChem CID86654786
Molecular FormulaC11H12ClF3O3S
Molecular Weight316.73 g/mol
Exact Mass316.01
IUPAC Name(4-tert-butyl-3-chlorophenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C11H12ClF3O3S/c1-10(2,3)8-5-4-7(6-9(8)12)18-19(16,17)11(13,14)15/h4-6H,1-3H3
InChIKeyHFCVCBNEEWSKHR-UHFFFAOYSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.73
LogP ≤ 53.87
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-3-chlorophenyl) trifluoromethanesulfonate?
The IUPAC name of (4-tert-butyl-3-chlorophenyl) trifluoromethanesulfonate (CID 86654786) is (4-tert-butyl-3-chlorophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-tert-butyl-3-chlorophenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-tert-butyl-3-chlorophenyl) trifluoromethanesulfonate is CC(C)(C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1Cl.
What is the InChIKey of (4-tert-butyl-3-chlorophenyl) trifluoromethanesulfonate?
The InChIKey is HFCVCBNEEWSKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3O3S/c1-10(2,3)8-5-4-7(6-9(8)12)18-19(16,17)11(13,14)15/h4-6H,1-3H3.
What are the key properties of (4-tert-butyl-3-chlorophenyl) trifluoromethanesulfonate?
(4-tert-butyl-3-chlorophenyl) trifluoromethanesulfonate has a molecular weight of 316.73 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-3-chlorophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 86654786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).