(3,5-ditert-butylphenyl) trifluoromethanesulfonate

C15H21F3O3S — CID 14938656

IUPAC(3,5-ditert-butylphenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(OS(=O)(=O)C(F)(F)F)cc(C(C)(C)C)c1
InChIInChI=1S/C15H21F3O3S/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)21-22(19,20)15(16,17)18/h7-9H,1-6H3
InChIKeyNMKZEDAODGHHEC-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.51
Rot. Bonds2

About (3,5-ditert-butylphenyl) trifluoromethanesulfonate

(3,5-ditert-butylphenyl) trifluoromethanesulfonate (PubChem CID 14938656) has the molecular formula C15H21F3O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl) trifluoromethanesulfonate
PubChem CID14938656
Molecular FormulaC15H21F3O3S
Molecular Weight338.39 g/mol
Exact Mass338.12
IUPAC Name(3,5-ditert-butylphenyl) trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(OS(=O)(=O)C(F)(F)F)cc(C(C)(C)C)c1
InChIInChI=1S/C15H21F3O3S/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)21-22(19,20)15(16,17)18/h7-9H,1-6H3
InChIKeyNMKZEDAODGHHEC-UHFFFAOYSA-N
XLogP4.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.51
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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Related Compounds

CID 5159894
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CID 10685169
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CID 11077493
CID 11077493
CID 4644259
CID 4644259
CID 269610
CID 269610
CID 572021
CID 572021
CID 10902716
CID 10902716
CID 11011452
CID 11011452
CID 11043286
CID 11043286
CID 11074841
CID 11074841
CID 11129299
CID 11129299
CID 12727420
CID 12727420

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3,5-ditert-butylphenyl) trifluoromethanesulfonate (CID 14938656) is (3,5-ditert-butylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3,5-ditert-butylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3,5-ditert-butylphenyl) trifluoromethanesulfonate is CC(C)(C)c1cc(OS(=O)(=O)C(F)(F)F)cc(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butylphenyl) trifluoromethanesulfonate?
The InChIKey is NMKZEDAODGHHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O3S/c1-13(2,3)10-7-11(14(4,5)6)9-12(8-10)21-22(19,20)15(16,17)18/h7-9H,1-6H3.
What are the key properties of (3,5-ditert-butylphenyl) trifluoromethanesulfonate?
(3,5-ditert-butylphenyl) trifluoromethanesulfonate has a molecular weight of 338.39 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 14938656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).