[4,4-bis(methoxymethyl)cyclohexyl] trifluoromethanesulfonate

C11H19F3O5S — CID 155672217

IUPAC[4,4-bis(methoxymethyl)cyclohexyl] trifluoromethanesulfonate
SMILESCOCC1(COC)CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H19F3O5S/c1-17-7-10(8-18-2)5-3-9(4-6-10)19-20(15,16)11(12,13)14/h9H,3-8H2,1-2H3
InChIKeyDOHQMXPIPJTOBG-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.07
Rot. Bonds6

About [4,4-bis(methoxymethyl)cyclohexyl] trifluoromethanesulfonate

[4,4-bis(methoxymethyl)cyclohexyl] trifluoromethanesulfonate (PubChem CID 155672217) has the molecular formula C11H19F3O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is [4,4-bis(methoxymethyl)cyclohexyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4,4-bis(methoxymethyl)cyclohexyl] trifluoromethanesulfonate
PubChem CID155672217
Molecular FormulaC11H19F3O5S
Molecular Weight320.33 g/mol
Exact Mass320.09
IUPAC Name[4,4-bis(methoxymethyl)cyclohexyl] trifluoromethanesulfonate
SMILESCOCC1(COC)CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H19F3O5S/c1-17-7-10(8-18-2)5-3-9(4-6-10)19-20(15,16)11(12,13)14/h9H,3-8H2,1-2H3
InChIKeyDOHQMXPIPJTOBG-UHFFFAOYSA-N
XLogP2.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.07
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 [4,4-bis(methoxymethyl)cyclohexyl] trifluoromethanesulfonate?
The IUPAC name of [4,4-bis(methoxymethyl)cyclohexyl] trifluoromethanesulfonate (CID 155672217) is [4,4-bis(methoxymethyl)cyclohexyl] trifluoromethanesulfonate.
What is the SMILES notation for [4,4-bis(methoxymethyl)cyclohexyl] trifluoromethanesulfonate?
The canonical SMILES for [4,4-bis(methoxymethyl)cyclohexyl] trifluoromethanesulfonate is COCC1(COC)CCC(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [4,4-bis(methoxymethyl)cyclohexyl] trifluoromethanesulfonate?
The InChIKey is DOHQMXPIPJTOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O5S/c1-17-7-10(8-18-2)5-3-9(4-6-10)19-20(15,16)11(12,13)14/h9H,3-8H2,1-2H3.
What are the key properties of [4,4-bis(methoxymethyl)cyclohexyl] trifluoromethanesulfonate?
[4,4-bis(methoxymethyl)cyclohexyl] trifluoromethanesulfonate has a molecular weight of 320.33 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis(methoxymethyl)cyclohexyl] trifluoromethanesulfonate is sourced from PubChem (CID 155672217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).