[3,5-ditert-butyl-2-(3,5-dimethyl-2-pyridinyl)phenyl] trifluoromethanesulfonate

C22H28F3NO3S — CID 12026819

IUPAC[3,5-ditert-butyl-2-(3,5-dimethyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
SMILESCc1cnc(-c2c(OS(=O)(=O)C(F)(F)F)cc(C(C)(C)C)cc2C(C)(C)C)c(C)c1
InChIInChI=1S/C22H28F3NO3S/c1-13-9-14(2)19(26-12-13)18-16(21(6,7)8)10-15(20(3,4)5)11-17(18)29-30(27,28)22(23,24)25/h9-12H,1-8H3
InChIKeyYYIAFMOKPOJZOA-UHFFFAOYSA-N
MW443.53 g/mol
LogP6.19
Rot. Bonds3

About [3,5-ditert-butyl-2-(3,5-dimethyl-2-pyridinyl)phenyl] trifluoromethanesulfonate

[3,5-ditert-butyl-2-(3,5-dimethyl-2-pyridinyl)phenyl] trifluoromethanesulfonate (PubChem CID 12026819) has the molecular formula C22H28F3NO3S and a molecular weight of 443.53 g/mol. Its IUPAC name is [3,5-ditert-butyl-2-(3,5-dimethyl-2-pyridinyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-ditert-butyl-2-(3,5-dimethyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
PubChem CID12026819
Molecular FormulaC22H28F3NO3S
Molecular Weight443.53 g/mol
Exact Mass443.17
IUPAC Name[3,5-ditert-butyl-2-(3,5-dimethyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
SMILESCc1cnc(-c2c(OS(=O)(=O)C(F)(F)F)cc(C(C)(C)C)cc2C(C)(C)C)c(C)c1
InChIInChI=1S/C22H28F3NO3S/c1-13-9-14(2)19(26-12-13)18-16(21(6,7)8)10-15(20(3,4)5)11-17(18)29-30(27,28)22(23,24)25/h9-12H,1-8H3
InChIKeyYYIAFMOKPOJZOA-UHFFFAOYSA-N
XLogP6.19
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3,5-ditert-butyl-2-(3,5-dimethyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-ditert-butyl-2-(3,5-dimethyl-2-pyridinyl)phenyl] trifluoromethanesulfonate (CID 12026819) is [3,5-ditert-butyl-2-(3,5-dimethyl-2-pyridinyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-ditert-butyl-2-(3,5-dimethyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-ditert-butyl-2-(3,5-dimethyl-2-pyridinyl)phenyl] trifluoromethanesulfonate is Cc1cnc(-c2c(OS(=O)(=O)C(F)(F)F)cc(C(C)(C)C)cc2C(C)(C)C)c(C)c1.
What is the InChIKey of [3,5-ditert-butyl-2-(3,5-dimethyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
The InChIKey is YYIAFMOKPOJZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO3S/c1-13-9-14(2)19(26-12-13)18-16(21(6,7)8)10-15(20(3,4)5)11-17(18)29-30(27,28)22(23,24)25/h9-12H,1-8H3.
What are the key properties of [3,5-ditert-butyl-2-(3,5-dimethyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
[3,5-ditert-butyl-2-(3,5-dimethyl-2-pyridinyl)phenyl] trifluoromethanesulfonate has a molecular weight of 443.53 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-ditert-butyl-2-(3,5-dimethyl-2-pyridinyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 12026819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).