[2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate

C11H13F3O6S — CID 14567804

IUPAC[2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate
SMILESCOCc1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(OC)c1
InChIInChI=1S/C11H13F3O6S/c1-17-6-7-4-8(18-2)10(9(5-7)19-3)20-21(15,16)11(12,13)14/h4-5H,6H2,1-3H3
InChIKeyJXNWZZFZWBFRDV-UHFFFAOYSA-N
MW330.28 g/mol
LogP2.08
Rot. Bonds6

About [2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate

[2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate (PubChem CID 14567804) has the molecular formula C11H13F3O6S and a molecular weight of 330.28 g/mol. Its IUPAC name is [2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate
PubChem CID14567804
Molecular FormulaC11H13F3O6S
Molecular Weight330.28 g/mol
Exact Mass330.04
IUPAC Name[2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate
SMILESCOCc1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(OC)c1
InChIInChI=1S/C11H13F3O6S/c1-17-6-7-4-8(18-2)10(9(5-7)19-3)20-21(15,16)11(12,13)14/h4-5H,6H2,1-3H3
InChIKeyJXNWZZFZWBFRDV-UHFFFAOYSA-N
XLogP2.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate (CID 14567804) is [2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate is COCc1cc(OC)c(OS(=O)(=O)C(F)(F)F)c(OC)c1.
What is the InChIKey of [2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate?
The InChIKey is JXNWZZFZWBFRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O6S/c1-17-6-7-4-8(18-2)10(9(5-7)19-3)20-21(15,16)11(12,13)14/h4-5H,6H2,1-3H3.
What are the key properties of [2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate?
[2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 330.28 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-(methoxymethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 14567804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).