[2-chloro-6-(3-methoxyoxolan-3-yl)-4-pyridinyl] trifluoromethanesulfonate

C11H11ClF3NO5S — CID 139464743

IUPAC[2-chloro-6-(3-methoxyoxolan-3-yl)-4-pyridinyl] trifluoromethanesulfonate
SMILESCOC1(c2cc(OS(=O)(=O)C(F)(F)F)cc(Cl)n2)CCOC1
InChIInChI=1S/C11H11ClF3NO5S/c1-19-10(2-3-20-6-10)8-4-7(5-9(12)16-8)21-22(17,18)11(13,14)15/h4-5H,2-3,6H2,1H3
InChIKeyGCRVFKVWOWTZOI-UHFFFAOYSA-N
MW361.73 g/mol
LogP2.23
Rot. Bonds4

About [2-chloro-6-(3-methoxyoxolan-3-yl)-4-pyridinyl] trifluoromethanesulfonate

[2-chloro-6-(3-methoxyoxolan-3-yl)-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 139464743) has the molecular formula C11H11ClF3NO5S and a molecular weight of 361.73 g/mol. Its IUPAC name is [2-chloro-6-(3-methoxyoxolan-3-yl)-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-chloro-6-(3-methoxyoxolan-3-yl)-4-pyridinyl] trifluoromethanesulfonate
PubChem CID139464743
Molecular FormulaC11H11ClF3NO5S
Molecular Weight361.73 g/mol
Exact Mass361.00
IUPAC Name[2-chloro-6-(3-methoxyoxolan-3-yl)-4-pyridinyl] trifluoromethanesulfonate
SMILESCOC1(c2cc(OS(=O)(=O)C(F)(F)F)cc(Cl)n2)CCOC1
InChIInChI=1S/C11H11ClF3NO5S/c1-19-10(2-3-20-6-10)8-4-7(5-9(12)16-8)21-22(17,18)11(13,14)15/h4-5H,2-3,6H2,1H3
InChIKeyGCRVFKVWOWTZOI-UHFFFAOYSA-N
XLogP2.23
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.73
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(difluoromethoxy)-6-[(3R)-3-methoxyoxolan-3-yl]pyridine
CID 139464525
2-Chloro-4-(difluoromethoxy)-6-(3-methoxyoxolan-3-yl)pyridine
CID 139464529
2-Chloro-4-[3-(difluoromethoxy)propoxy]spiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]
CID 162728847
2-chloro-5,5-difluoro-4-(oxetan-3-yloxy)spiro[6H-pyrano[3,4-b]pyridine-8,3'-oxolane]
CID 168876831
2-Chloro-4-[(3-fluorooxetan-3-yl)methoxy]spiro[5,6-dihydropyrano[3,4-b]pyridine-8,3'-oxolane]
CID 168877004
2-Chloro-6-(3-methoxyoxolan-3-yl)-4-(2,2,2-trifluoroethoxy)pyridine
CID 170351306
2-Chloro-4-[3-(difluoromethyl)cyclobutyl]oxy-6-(3-methoxyoxolan-3-yl)pyridine
CID 170351375
2-Chloro-4-(3,3-difluorocyclobutyl)oxy-6-(3-methoxyoxolan-3-yl)pyridine
CID 170577605
4-(Difluoromethoxy)-2-(3-methoxyoxolan-3-yl)-6-propan-2-ylpyridine
CID 178786394
4-(difluoromethoxy)-2-[(3R)-3-methoxyoxolan-3-yl]-6-propan-2-ylpyridine
CID 178786625
2-[[2-chloro-6-[(3R)-3-methoxyoxolan-3-yl]-4-pyridinyl]oxy]ethanol
CID 139464294
2-[[2-Chloro-6-(3-methoxyoxolan-3-yl)-4-pyridinyl]oxy]ethanol
CID 139464296

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-(3-methoxyoxolan-3-yl)-4-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [2-chloro-6-(3-methoxyoxolan-3-yl)-4-pyridinyl] trifluoromethanesulfonate (CID 139464743) is [2-chloro-6-(3-methoxyoxolan-3-yl)-4-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-chloro-6-(3-methoxyoxolan-3-yl)-4-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [2-chloro-6-(3-methoxyoxolan-3-yl)-4-pyridinyl] trifluoromethanesulfonate is COC1(c2cc(OS(=O)(=O)C(F)(F)F)cc(Cl)n2)CCOC1.
What is the InChIKey of [2-chloro-6-(3-methoxyoxolan-3-yl)-4-pyridinyl] trifluoromethanesulfonate?
The InChIKey is GCRVFKVWOWTZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO5S/c1-19-10(2-3-20-6-10)8-4-7(5-9(12)16-8)21-22(17,18)11(13,14)15/h4-5H,2-3,6H2,1H3.
What are the key properties of [2-chloro-6-(3-methoxyoxolan-3-yl)-4-pyridinyl] trifluoromethanesulfonate?
[2-chloro-6-(3-methoxyoxolan-3-yl)-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 361.73 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-(3-methoxyoxolan-3-yl)-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 139464743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).