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

C14H15F3O5S — CID 18005314

IUPAC[2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCOC(COCc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C14H15F3O5S/c15-14(16,17)23(18,19)22-12-6-7-21-13(8-12)10-20-9-11-4-2-1-3-5-11/h1-6,13H,7-10H2
InChIKeyXVBOHQLCPUXZGW-UHFFFAOYSA-N
MW352.33 g/mol
LogP2.74
Rot. Bonds6

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

[2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate (PubChem CID 18005314) has the molecular formula C14H15F3O5S and a molecular weight of 352.33 g/mol. Its IUPAC name is [2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
PubChem CID18005314
Molecular FormulaC14H15F3O5S
Molecular Weight352.33 g/mol
Exact Mass352.06
IUPAC Name[2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCOC(COCc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C14H15F3O5S/c15-14(16,17)23(18,19)22-12-6-7-21-13(8-12)10-20-9-11-4-2-1-3-5-11/h1-6,13H,7-10H2
InChIKeyXVBOHQLCPUXZGW-UHFFFAOYSA-N
XLogP2.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate (CID 18005314) is [2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate is O=S(=O)(OC1=CCOC(COCc2ccccc2)C1)C(F)(F)F.
What is the InChIKey of [2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
The InChIKey is XVBOHQLCPUXZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O5S/c15-14(16,17)23(18,19)22-12-6-7-21-13(8-12)10-20-9-11-4-2-1-3-5-11/h1-6,13H,7-10H2.
What are the key properties of [2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate?
[2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate has a molecular weight of 352.33 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 18005314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).