[4-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate

C13H13F5O6S — CID 11200175

IUPAC[4-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate
SMILESCOCCOCOC(=C(F)F)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H13F5O6S/c1-21-6-7-22-8-23-11(12(14)15)9-2-4-10(5-3-9)24-25(19,20)13(16,17)18/h2-5H,6-8H2,1H3
InChIKeyMDXKPWBRXSMTRH-UHFFFAOYSA-N
MW392.30 g/mol
LogP3.12
Rot. Bonds9

About [4-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate

[4-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate (PubChem CID 11200175) has the molecular formula C13H13F5O6S and a molecular weight of 392.30 g/mol. Its IUPAC name is [4-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate
PubChem CID11200175
Molecular FormulaC13H13F5O6S
Molecular Weight392.30 g/mol
Exact Mass392.04
IUPAC Name[4-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate
SMILESCOCCOCOC(=C(F)F)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H13F5O6S/c1-21-6-7-22-8-23-11(12(14)15)9-2-4-10(5-3-9)24-25(19,20)13(16,17)18/h2-5H,6-8H2,1H3
InChIKeyMDXKPWBRXSMTRH-UHFFFAOYSA-N
XLogP3.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 [4-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate (CID 11200175) is [4-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate is COCCOCOC(=C(F)F)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is MDXKPWBRXSMTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5O6S/c1-21-6-7-22-8-23-11(12(14)15)9-2-4-10(5-3-9)24-25(19,20)13(16,17)18/h2-5H,6-8H2,1H3.
What are the key properties of [4-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate?
[4-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 392.30 g/mol, XLogP of 3.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,2-difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 11200175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).