(6-phenyl-3,6-dihydro-2H-pyran-4-yl) trifluoromethanesulfonate

C12H11F3O4S — CID 154712983

IUPAC(6-phenyl-3,6-dihydro-2H-pyran-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CC(c2ccccc2)OCC1)C(F)(F)F
InChIInChI=1S/C12H11F3O4S/c13-12(14,15)20(16,17)19-10-6-7-18-11(8-10)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2
InChIKeyMZUGIZSOQVZNCA-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.90
Rot. Bonds3

About (6-phenyl-3,6-dihydro-2H-pyran-4-yl) trifluoromethanesulfonate

(6-phenyl-3,6-dihydro-2H-pyran-4-yl) trifluoromethanesulfonate (PubChem CID 154712983) has the molecular formula C12H11F3O4S and a molecular weight of 308.28 g/mol. Its IUPAC name is (6-phenyl-3,6-dihydro-2H-pyran-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-phenyl-3,6-dihydro-2H-pyran-4-yl) trifluoromethanesulfonate
PubChem CID154712983
Molecular FormulaC12H11F3O4S
Molecular Weight308.28 g/mol
Exact Mass308.03
IUPAC Name(6-phenyl-3,6-dihydro-2H-pyran-4-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CC(c2ccccc2)OCC1)C(F)(F)F
InChIInChI=1S/C12H11F3O4S/c13-12(14,15)20(16,17)19-10-6-7-18-11(8-10)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2
InChIKeyMZUGIZSOQVZNCA-UHFFFAOYSA-N
XLogP2.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.90
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-phenyl-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-phenyl-3,6-dihydro-2H-pyran-4-yl) trifluoromethanesulfonate?
The IUPAC name of (6-phenyl-3,6-dihydro-2H-pyran-4-yl) trifluoromethanesulfonate (CID 154712983) is (6-phenyl-3,6-dihydro-2H-pyran-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-phenyl-3,6-dihydro-2H-pyran-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-phenyl-3,6-dihydro-2H-pyran-4-yl) trifluoromethanesulfonate is O=S(=O)(OC1=CC(c2ccccc2)OCC1)C(F)(F)F.
What is the InChIKey of (6-phenyl-3,6-dihydro-2H-pyran-4-yl) trifluoromethanesulfonate?
The InChIKey is MZUGIZSOQVZNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4S/c13-12(14,15)20(16,17)19-10-6-7-18-11(8-10)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2.
What are the key properties of (6-phenyl-3,6-dihydro-2H-pyran-4-yl) trifluoromethanesulfonate?
(6-phenyl-3,6-dihydro-2H-pyran-4-yl) trifluoromethanesulfonate has a molecular weight of 308.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenyl-3,6-dihydro-2H-pyran-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 154712983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).