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

C21H26F3NO3S — CID 11258937

IUPAC[3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
SMILESCc1cccnc1-c1c(OS(=O)(=O)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C21H26F3NO3S/c1-13-9-8-10-25-18(13)17-15(20(5,6)7)11-14(19(2,3)4)12-16(17)28-29(26,27)21(22,23)24/h8-12H,1-7H3
InChIKeyNUZDMONWPFLDJV-UHFFFAOYSA-N
MW429.50 g/mol
LogP5.88
Rot. Bonds3

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

[3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate (PubChem CID 11258937) has the molecular formula C21H26F3NO3S and a molecular weight of 429.50 g/mol. Its IUPAC name is [3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
PubChem CID11258937
Molecular FormulaC21H26F3NO3S
Molecular Weight429.50 g/mol
Exact Mass429.16
IUPAC Name[3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
SMILESCc1cccnc1-c1c(OS(=O)(=O)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C21H26F3NO3S/c1-13-9-8-10-25-18(13)17-15(20(5,6)7)11-14(19(2,3)4)12-16(17)28-29(26,27)21(22,23)24/h8-12H,1-7H3
InChIKeyNUZDMONWPFLDJV-UHFFFAOYSA-N
XLogP5.88
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.88
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-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate (CID 11258937) is [3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate is Cc1cccnc1-c1c(OS(=O)(=O)C(F)(F)F)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of [3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
The InChIKey is NUZDMONWPFLDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO3S/c1-13-9-8-10-25-18(13)17-15(20(5,6)7)11-14(19(2,3)4)12-16(17)28-29(26,27)21(22,23)24/h8-12H,1-7H3.
What are the key properties of [3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate?
[3,5-ditert-butyl-2-(3-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate has a molecular weight of 429.50 g/mol, XLogP of 5.88, 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-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11258937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).