methyl 5-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)pyridine-2-carboxylate

C10H10F3NO5S — CID 86667925

IUPACmethyl 5-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(OS(C)(=O)=O)C(F)(F)F)cn1
InChIInChI=1S/C10H10F3NO5S/c1-18-9(15)7-4-3-6(5-14-7)8(10(11,12)13)19-20(2,16)17/h3-5,8H,1-2H3
InChIKeyGWAWKBVKMMGQHV-UHFFFAOYSA-N
MW313.25 g/mol
LogP1.45
Rot. Bonds4

About methyl 5-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)pyridine-2-carboxylate

methyl 5-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)pyridine-2-carboxylate (PubChem CID 86667925) has the molecular formula C10H10F3NO5S and a molecular weight of 313.25 g/mol. Its IUPAC name is methyl 5-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)pyridine-2-carboxylate
PubChem CID86667925
Molecular FormulaC10H10F3NO5S
Molecular Weight313.25 g/mol
Exact Mass313.02
IUPAC Namemethyl 5-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(OS(C)(=O)=O)C(F)(F)F)cn1
InChIInChI=1S/C10H10F3NO5S/c1-18-9(15)7-4-3-6(5-14-7)8(10(11,12)13)19-20(2,16)17/h3-5,8H,1-2H3
InChIKeyGWAWKBVKMMGQHV-UHFFFAOYSA-N
XLogP1.45
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)pyridine-2-carboxylate (CID 86667925) is methyl 5-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)pyridine-2-carboxylate is COC(=O)c1ccc(C(OS(C)(=O)=O)C(F)(F)F)cn1.
What is the InChIKey of methyl 5-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)pyridine-2-carboxylate?
The InChIKey is GWAWKBVKMMGQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO5S/c1-18-9(15)7-4-3-6(5-14-7)8(10(11,12)13)19-20(2,16)17/h3-5,8H,1-2H3.
What are the key properties of methyl 5-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)pyridine-2-carboxylate?
methyl 5-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)pyridine-2-carboxylate has a molecular weight of 313.25 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2,2-trifluoro-1-methylsulfonyloxyethyl)pyridine-2-carboxylate is sourced from PubChem (CID 86667925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).