methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C10H7F3N2O5S — CID 58563166

IUPACmethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c2ncccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H7F3N2O5S/c1-19-9(16)6-7(20-21(17,18)10(11,12)13)5-3-2-4-14-8(5)15-6/h2-4H,1H3,(H,14,15)
InChIKeyABIAQIGMIXMYMR-UHFFFAOYSA-N
MW324.24 g/mol
LogP1.58
Rot. Bonds3

About methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 58563166) has the molecular formula C10H7F3N2O5S and a molecular weight of 324.24 g/mol. Its IUPAC name is methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID58563166
Molecular FormulaC10H7F3N2O5S
Molecular Weight324.24 g/mol
Exact Mass324.00
IUPAC Namemethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1[nH]c2ncccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H7F3N2O5S/c1-19-9(16)6-7(20-21(17,18)10(11,12)13)5-3-2-4-14-8(5)15-6/h2-4H,1H3,(H,14,15)
InChIKeyABIAQIGMIXMYMR-UHFFFAOYSA-N
XLogP1.58
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(trifluoromethylsulfonyloxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 58563166) is methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1[nH]c2ncccc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is ABIAQIGMIXMYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O5S/c1-19-9(16)6-7(20-21(17,18)10(11,12)13)5-3-2-4-14-8(5)15-6/h2-4H,1H3,(H,14,15).
What are the key properties of methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 324.24 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 58563166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).