[3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate

C11H14F3NO5S — CID 123916869

IUPAC[3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate
SMILESCS(=O)(=O)OCCC(O)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C11H14F3NO5S/c1-21(17,18)20-5-4-9(16)8-2-3-10(15-6-8)19-7-11(12,13)14/h2-3,6,9,16H,4-5,7H2,1H3
InChIKeyPMVYBGYYIXCYON-UHFFFAOYSA-N
MW329.30 g/mol
LogP1.42
Rot. Bonds7

About [3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate

[3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate (PubChem CID 123916869) has the molecular formula C11H14F3NO5S and a molecular weight of 329.30 g/mol. Its IUPAC name is [3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate.

Molecular Properties

Compound Name[3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate
PubChem CID123916869
Molecular FormulaC11H14F3NO5S
Molecular Weight329.30 g/mol
Exact Mass329.05
IUPAC Name[3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate
SMILESCS(=O)(=O)OCCC(O)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C11H14F3NO5S/c1-21(17,18)20-5-4-9(16)8-2-3-10(15-6-8)19-7-11(12,13)14/h2-3,6,9,16H,4-5,7H2,1H3
InChIKeyPMVYBGYYIXCYON-UHFFFAOYSA-N
XLogP1.42
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
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 [3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate?
The IUPAC name of [3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate (CID 123916869) is [3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate.
What is the SMILES notation for [3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate?
The canonical SMILES for [3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate is CS(=O)(=O)OCCC(O)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of [3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate?
The InChIKey is PMVYBGYYIXCYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO5S/c1-21(17,18)20-5-4-9(16)8-2-3-10(15-6-8)19-7-11(12,13)14/h2-3,6,9,16H,4-5,7H2,1H3.
What are the key properties of [3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate?
[3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate has a molecular weight of 329.30 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]propyl] methanesulfonate is sourced from PubChem (CID 123916869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).