[3-(2-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate

C14H19F3O5S2 — CID 56998287

IUPAC[3-(2-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate
SMILESCOCCOC1CCS(OS(=O)(=O)C(F)(F)F)(c2ccccc2)C1
InChIInChI=1S/C14H19F3O5S2/c1-20-8-9-21-12-7-10-23(11-12,13-5-3-2-4-6-13)22-24(18,19)14(15,16)17/h2-6,12H,7-11H2,1H3
InChIKeyUPEFRYYFKIYYAO-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.07
Rot. Bonds7

About [3-(2-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate

[3-(2-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate (PubChem CID 56998287) has the molecular formula C14H19F3O5S2 and a molecular weight of 388.43 g/mol. Its IUPAC name is [3-(2-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate
PubChem CID56998287
Molecular FormulaC14H19F3O5S2
Molecular Weight388.43 g/mol
Exact Mass388.06
IUPAC Name[3-(2-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate
SMILESCOCCOC1CCS(OS(=O)(=O)C(F)(F)F)(c2ccccc2)C1
InChIInChI=1S/C14H19F3O5S2/c1-20-8-9-21-12-7-10-23(11-12,13-5-3-2-4-6-13)22-24(18,19)14(15,16)17/h2-6,12H,7-11H2,1H3
InChIKeyUPEFRYYFKIYYAO-UHFFFAOYSA-N
XLogP3.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(2-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate (CID 56998287) is [3-(2-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(2-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(2-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate is COCCOC1CCS(OS(=O)(=O)C(F)(F)F)(c2ccccc2)C1.
What is the InChIKey of [3-(2-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate?
The InChIKey is UPEFRYYFKIYYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O5S2/c1-20-8-9-21-12-7-10-23(11-12,13-5-3-2-4-6-13)22-24(18,19)14(15,16)17/h2-6,12H,7-11H2,1H3.
What are the key properties of [3-(2-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate?
[3-(2-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate has a molecular weight of 388.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 56998287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).