[3-(methoxymethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate

C13H17F3O5S2 — CID 57190714

IUPAC[3-(methoxymethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate
SMILESCOCOC1CCS(OS(=O)(=O)C(F)(F)F)(c2ccccc2)C1
InChIInChI=1S/C13H17F3O5S2/c1-19-10-20-11-7-8-22(9-11,12-5-3-2-4-6-12)21-23(17,18)13(14,15)16/h2-6,11H,7-10H2,1H3
InChIKeySKKUGEZTTOYNHR-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.02
Rot. Bonds6

About [3-(methoxymethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate

[3-(methoxymethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate (PubChem CID 57190714) has the molecular formula C13H17F3O5S2 and a molecular weight of 374.40 g/mol. Its IUPAC name is [3-(methoxymethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(methoxymethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate
PubChem CID57190714
Molecular FormulaC13H17F3O5S2
Molecular Weight374.40 g/mol
Exact Mass374.05
IUPAC Name[3-(methoxymethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate
SMILESCOCOC1CCS(OS(=O)(=O)C(F)(F)F)(c2ccccc2)C1
InChIInChI=1S/C13H17F3O5S2/c1-19-10-20-11-7-8-22(9-11,12-5-3-2-4-6-12)21-23(17,18)13(14,15)16/h2-6,11H,7-10H2,1H3
InChIKeySKKUGEZTTOYNHR-UHFFFAOYSA-N
XLogP3.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(methoxymethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(methoxymethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate (CID 57190714) is [3-(methoxymethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(methoxymethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(methoxymethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate is COCOC1CCS(OS(=O)(=O)C(F)(F)F)(c2ccccc2)C1.
What is the InChIKey of [3-(methoxymethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate?
The InChIKey is SKKUGEZTTOYNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O5S2/c1-19-10-20-11-7-8-22(9-11,12-5-3-2-4-6-12)21-23(17,18)13(14,15)16/h2-6,11H,7-10H2,1H3.
What are the key properties of [3-(methoxymethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate?
[3-(methoxymethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate has a molecular weight of 374.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methoxymethoxy)-1-phenylthiolan-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 57190714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).