[2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate

C20H19F3O7S — CID 14759553

IUPAC[2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
SMILESO=C1OC(COCc2ccccc2)C(OCc2ccccc2)C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H19F3O7S/c21-20(22,23)31(25,26)30-18-17(28-12-15-9-5-2-6-10-15)16(29-19(18)24)13-27-11-14-7-3-1-4-8-14/h1-10,16-18H,11-13H2
InChIKeyLQZZXZZTIQTCEK-UHFFFAOYSA-N
MW460.43 g/mol
LogP2.95
Rot. Bonds9

About [2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate

[2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate (PubChem CID 14759553) has the molecular formula C20H19F3O7S and a molecular weight of 460.43 g/mol. Its IUPAC name is [2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
PubChem CID14759553
Molecular FormulaC20H19F3O7S
Molecular Weight460.43 g/mol
Exact Mass460.08
IUPAC Name[2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate
SMILESO=C1OC(COCc2ccccc2)C(OCc2ccccc2)C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H19F3O7S/c21-20(22,23)31(25,26)30-18-17(28-12-15-9-5-2-6-10-15)16(29-19(18)24)13-27-11-14-7-3-1-4-8-14/h1-10,16-18H,11-13H2
InChIKeyLQZZXZZTIQTCEK-UHFFFAOYSA-N
XLogP2.95
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate (CID 14759553) is [2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate is O=C1OC(COCc2ccccc2)C(OCc2ccccc2)C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
The InChIKey is LQZZXZZTIQTCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O7S/c21-20(22,23)31(25,26)30-18-17(28-12-15-9-5-2-6-10-15)16(29-19(18)24)13-27-11-14-7-3-1-4-8-14/h1-10,16-18H,11-13H2.
What are the key properties of [2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate?
[2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate has a molecular weight of 460.43 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 14759553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).