[6-(4-fluorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate

C12H10F4O4S — CID 154711878

IUPAC[6-(4-fluorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CC(c2ccc(F)cc2)OCC1)C(F)(F)F
InChIInChI=1S/C12H10F4O4S/c13-9-3-1-8(2-4-9)11-7-10(5-6-19-11)20-21(17,18)12(14,15)16/h1-4,7,11H,5-6H2
InChIKeyGSNPICKITVPPQB-UHFFFAOYSA-N
MW326.27 g/mol
LogP3.04
Rot. Bonds3

About [6-(4-fluorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate

[6-(4-fluorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate (PubChem CID 154711878) has the molecular formula C12H10F4O4S and a molecular weight of 326.27 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(4-fluorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
PubChem CID154711878
Molecular FormulaC12H10F4O4S
Molecular Weight326.27 g/mol
Exact Mass326.02
IUPAC Name[6-(4-fluorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CC(c2ccc(F)cc2)OCC1)C(F)(F)F
InChIInChI=1S/C12H10F4O4S/c13-9-3-1-8(2-4-9)11-7-10(5-6-19-11)20-21(17,18)12(14,15)16/h1-4,7,11H,5-6H2
InChIKeyGSNPICKITVPPQB-UHFFFAOYSA-N
XLogP3.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-(4-fluorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(4-fluorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate (CID 154711878) is [6-(4-fluorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(4-fluorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(4-fluorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate is O=S(=O)(OC1=CC(c2ccc(F)cc2)OCC1)C(F)(F)F.
What is the InChIKey of [6-(4-fluorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
The InChIKey is GSNPICKITVPPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O4S/c13-9-3-1-8(2-4-9)11-7-10(5-6-19-11)20-21(17,18)12(14,15)16/h1-4,7,11H,5-6H2.
What are the key properties of [6-(4-fluorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
[6-(4-fluorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate has a molecular weight of 326.27 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 154711878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).