[2-benzyl-6-(oxan-2-ylmethoxy)-3-pyridinyl] trifluoromethanesulfonate

C19H20F3NO5S — CID 18182207

IUPAC[2-benzyl-6-(oxan-2-ylmethoxy)-3-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(OCC2CCCCO2)nc1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H20F3NO5S/c20-19(21,22)29(24,25)28-17-9-10-18(27-13-15-8-4-5-11-26-15)23-16(17)12-14-6-2-1-3-7-14/h1-3,6-7,9-10,15H,4-5,8,11-13H2
InChIKeyACNWHVYGFSXVFR-UHFFFAOYSA-N
MW431.43 g/mol
LogP3.85
Rot. Bonds7

About [2-benzyl-6-(oxan-2-ylmethoxy)-3-pyridinyl] trifluoromethanesulfonate

[2-benzyl-6-(oxan-2-ylmethoxy)-3-pyridinyl] trifluoromethanesulfonate (PubChem CID 18182207) has the molecular formula C19H20F3NO5S and a molecular weight of 431.43 g/mol. Its IUPAC name is [2-benzyl-6-(oxan-2-ylmethoxy)-3-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-benzyl-6-(oxan-2-ylmethoxy)-3-pyridinyl] trifluoromethanesulfonate
PubChem CID18182207
Molecular FormulaC19H20F3NO5S
Molecular Weight431.43 g/mol
Exact Mass431.10
IUPAC Name[2-benzyl-6-(oxan-2-ylmethoxy)-3-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(OCC2CCCCO2)nc1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H20F3NO5S/c20-19(21,22)29(24,25)28-17-9-10-18(27-13-15-8-4-5-11-26-15)23-16(17)12-14-6-2-1-3-7-14/h1-3,6-7,9-10,15H,4-5,8,11-13H2
InChIKeyACNWHVYGFSXVFR-UHFFFAOYSA-N
XLogP3.85
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of [2-benzyl-6-(oxan-2-ylmethoxy)-3-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [2-benzyl-6-(oxan-2-ylmethoxy)-3-pyridinyl] trifluoromethanesulfonate (CID 18182207) is [2-benzyl-6-(oxan-2-ylmethoxy)-3-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-benzyl-6-(oxan-2-ylmethoxy)-3-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [2-benzyl-6-(oxan-2-ylmethoxy)-3-pyridinyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(OCC2CCCCO2)nc1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of [2-benzyl-6-(oxan-2-ylmethoxy)-3-pyridinyl] trifluoromethanesulfonate?
The InChIKey is ACNWHVYGFSXVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO5S/c20-19(21,22)29(24,25)28-17-9-10-18(27-13-15-8-4-5-11-26-15)23-16(17)12-14-6-2-1-3-7-14/h1-3,6-7,9-10,15H,4-5,8,11-13H2.
What are the key properties of [2-benzyl-6-(oxan-2-ylmethoxy)-3-pyridinyl] trifluoromethanesulfonate?
[2-benzyl-6-(oxan-2-ylmethoxy)-3-pyridinyl] trifluoromethanesulfonate has a molecular weight of 431.43 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-6-(oxan-2-ylmethoxy)-3-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 18182207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).