[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate

C19H32F4O9S — CID 150145771

IUPAC[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCOCCOCCOCCOCCOCCOCC1(F)CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H32F4O9S/c1-26-6-7-27-8-9-28-10-11-29-12-13-30-14-15-31-16-18(20)4-2-17(3-5-18)32-33(24,25)19(21,22)23/h2H,3-16H2,1H3
InChIKeyFEFNDAIWPJHRTL-UHFFFAOYSA-N
MW512.52 g/mol
LogP2.36
Rot. Bonds19

About [4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate

[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 150145771) has the molecular formula C19H32F4O9S and a molecular weight of 512.52 g/mol. Its IUPAC name is [4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID150145771
Molecular FormulaC19H32F4O9S
Molecular Weight512.52 g/mol
Exact Mass512.17
IUPAC Name[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCOCCOCCOCCOCCOCCOCC1(F)CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H32F4O9S/c1-26-6-7-27-8-9-28-10-11-29-12-13-30-14-15-31-16-18(20)4-2-17(3-5-18)32-33(24,25)19(21,22)23/h2H,3-16H2,1H3
InChIKeyFEFNDAIWPJHRTL-UHFFFAOYSA-N
XLogP2.36
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate (CID 150145771) is [4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate is COCCOCCOCCOCCOCCOCC1(F)CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is FEFNDAIWPJHRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F4O9S/c1-26-6-7-27-8-9-28-10-11-29-12-13-30-14-15-31-16-18(20)4-2-17(3-5-18)32-33(24,25)19(21,22)23/h2H,3-16H2,1H3.
What are the key properties of [4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate?
[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 512.52 g/mol, XLogP of 2.36, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 150145771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).