methyl 4-[2-[2-methyl-6-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate

C17H16F3NO6S — CID 58216031

IUPACmethyl 4-[2-[2-methyl-6-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCn2c(C)cc(OS(=O)(=O)C(F)(F)F)cc2=O)cc1
InChIInChI=1S/C17H16F3NO6S/c1-11-9-14(27-28(24,25)17(18,19)20)10-15(22)21(11)8-7-12-3-5-13(6-4-12)16(23)26-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyDXOMLONCPZQPTM-UHFFFAOYSA-N
MW419.38 g/mol
LogP2.41
Rot. Bonds6

About methyl 4-[2-[2-methyl-6-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate

methyl 4-[2-[2-methyl-6-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate (PubChem CID 58216031) has the molecular formula C17H16F3NO6S and a molecular weight of 419.38 g/mol. Its IUPAC name is methyl 4-[2-[2-methyl-6-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-methyl-6-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate
PubChem CID58216031
Molecular FormulaC17H16F3NO6S
Molecular Weight419.38 g/mol
Exact Mass419.07
IUPAC Namemethyl 4-[2-[2-methyl-6-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCn2c(C)cc(OS(=O)(=O)C(F)(F)F)cc2=O)cc1
InChIInChI=1S/C17H16F3NO6S/c1-11-9-14(27-28(24,25)17(18,19)20)10-15(22)21(11)8-7-12-3-5-13(6-4-12)16(23)26-2/h3-6,9-10H,7-8H2,1-2H3
InChIKeyDXOMLONCPZQPTM-UHFFFAOYSA-N
XLogP2.41
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 4-[2-[2-methyl-6-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[2-methyl-6-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate (CID 58216031) is methyl 4-[2-[2-methyl-6-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-methyl-6-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-methyl-6-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate is COC(=O)c1ccc(CCn2c(C)cc(OS(=O)(=O)C(F)(F)F)cc2=O)cc1.
What is the InChIKey of methyl 4-[2-[2-methyl-6-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate?
The InChIKey is DXOMLONCPZQPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO6S/c1-11-9-14(27-28(24,25)17(18,19)20)10-15(22)21(11)8-7-12-3-5-13(6-4-12)16(23)26-2/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of methyl 4-[2-[2-methyl-6-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate?
methyl 4-[2-[2-methyl-6-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate has a molecular weight of 419.38 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-methyl-6-oxo-4-(trifluoromethylsulfonyloxy)-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 58216031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).