[3,5-bis(methoxymethyl)phenyl] trifluoromethanesulfonate

C11H13F3O5S — CID 22933110

IUPAC[3,5-bis(methoxymethyl)phenyl] trifluoromethanesulfonate
SMILESCOCc1cc(COC)cc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H13F3O5S/c1-17-6-8-3-9(7-18-2)5-10(4-8)19-20(15,16)11(12,13)14/h3-5H,6-7H2,1-2H3
InChIKeyLYHIEPGQAYKWEQ-UHFFFAOYSA-N
MW314.28 g/mol
LogP2.21
Rot. Bonds6

About [3,5-bis(methoxymethyl)phenyl] trifluoromethanesulfonate

[3,5-bis(methoxymethyl)phenyl] trifluoromethanesulfonate (PubChem CID 22933110) has the molecular formula C11H13F3O5S and a molecular weight of 314.28 g/mol. Its IUPAC name is [3,5-bis(methoxymethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-bis(methoxymethyl)phenyl] trifluoromethanesulfonate
PubChem CID22933110
Molecular FormulaC11H13F3O5S
Molecular Weight314.28 g/mol
Exact Mass314.04
IUPAC Name[3,5-bis(methoxymethyl)phenyl] trifluoromethanesulfonate
SMILESCOCc1cc(COC)cc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C11H13F3O5S/c1-17-6-8-3-9(7-18-2)5-10(4-8)19-20(15,16)11(12,13)14/h3-5H,6-7H2,1-2H3
InChIKeyLYHIEPGQAYKWEQ-UHFFFAOYSA-N
XLogP2.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 52.21
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 [3,5-bis(methoxymethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-bis(methoxymethyl)phenyl] trifluoromethanesulfonate (CID 22933110) is [3,5-bis(methoxymethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-bis(methoxymethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-bis(methoxymethyl)phenyl] trifluoromethanesulfonate is COCc1cc(COC)cc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(methoxymethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is LYHIEPGQAYKWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O5S/c1-17-6-8-3-9(7-18-2)5-10(4-8)19-20(15,16)11(12,13)14/h3-5H,6-7H2,1-2H3.
What are the key properties of [3,5-bis(methoxymethyl)phenyl] trifluoromethanesulfonate?
[3,5-bis(methoxymethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 314.28 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(methoxymethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22933110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).