ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate

C11H14F3NO5S — CID 153359412

IUPACethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate
SMILESCC.CCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)ccn1
InChIInChI=1S/C9H8F3NO5S.C2H6/c1-2-17-8(14)7-5-6(3-4-13-7)18-19(15,16)9(10,11)12;1-2/h3-5H,2H2,1H3;1-2H3
InChIKeySKAFHHQASOIKHV-UHFFFAOYSA-N
MW329.30 g/mol
LogP2.51
Rot. Bonds4

About ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate

ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate (PubChem CID 153359412) has the molecular formula C11H14F3NO5S and a molecular weight of 329.30 g/mol. Its IUPAC name is ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate
PubChem CID153359412
Molecular FormulaC11H14F3NO5S
Molecular Weight329.30 g/mol
Exact Mass329.05
IUPAC Nameethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate
SMILESCC.CCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)ccn1
InChIInChI=1S/C9H8F3NO5S.C2H6/c1-2-17-8(14)7-5-6(3-4-13-7)18-19(15,16)9(10,11)12;1-2/h3-5H,2H2,1H3;1-2H3
InChIKeySKAFHHQASOIKHV-UHFFFAOYSA-N
XLogP2.51
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
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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Related Compounds

ethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate
CID 58955791
ethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid
CID 145150631
ethyl 4-(4-ethoxyphenyl)pyridine-2-carboxylate
CID 162649952
ethyl 3-(trifluoromethylsulfonyloxy)-1H-pyrazole-5-carboxylate
CID 154321389
ethyl 3-[4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
CID 134944481
ethyl 3-amino-2-(trifluoromethyl)pyridine-4-carboxylate
CID 118704253
2-amino-3-(2-ethoxycarbonyl-4-pyridinyl)propanoic acid
CID 90034851
ethyl 4-methylpyridine-2-carboxylate;ethyl 5-methylpyridine-2-carboxylate
CID 158456566
ethyl 4-[(2-carbamoyl-4-pyridinyl)oxy]benzoate
CID 65019269
ethyl pyridine-2-carboxylate
CID 17307
diethyl 4-ethoxypyridine-2,6-dicarboxylate
CID 46708188
dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate
CID 10712378

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate?
The IUPAC name of ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate (CID 153359412) is ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate.
What is the SMILES notation for ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate?
The canonical SMILES for ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate is CC.CCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)ccn1.
What is the InChIKey of ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate?
The InChIKey is SKAFHHQASOIKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO5S.C2H6/c1-2-17-8(14)7-5-6(3-4-13-7)18-19(15,16)9(10,11)12;1-2/h3-5H,2H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate?
ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate has a molecular weight of 329.30 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate is sourced from PubChem (CID 153359412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).