[4-(methoxymethyl)-4-methylcyclohexyl] trifluoromethanesulfonate

C10H17F3O4S — CID 155672225

IUPAC[4-(methoxymethyl)-4-methylcyclohexyl] trifluoromethanesulfonate
SMILESCOCC1(C)CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H17F3O4S/c1-9(7-16-2)5-3-8(4-6-9)17-18(14,15)10(11,12)13/h8H,3-7H2,1-2H3
InChIKeyYFQUCFVDSVUZFN-UHFFFAOYSA-N
MW290.30 g/mol
LogP2.45
Rot. Bonds4

About [4-(methoxymethyl)-4-methylcyclohexyl] trifluoromethanesulfonate

[4-(methoxymethyl)-4-methylcyclohexyl] trifluoromethanesulfonate (PubChem CID 155672225) has the molecular formula C10H17F3O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is [4-(methoxymethyl)-4-methylcyclohexyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(methoxymethyl)-4-methylcyclohexyl] trifluoromethanesulfonate
PubChem CID155672225
Molecular FormulaC10H17F3O4S
Molecular Weight290.30 g/mol
Exact Mass290.08
IUPAC Name[4-(methoxymethyl)-4-methylcyclohexyl] trifluoromethanesulfonate
SMILESCOCC1(C)CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H17F3O4S/c1-9(7-16-2)5-3-8(4-6-9)17-18(14,15)10(11,12)13/h8H,3-7H2,1-2H3
InChIKeyYFQUCFVDSVUZFN-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(methoxymethyl)-4-methylcyclohexyl] trifluoromethanesulfonate?
The IUPAC name of [4-(methoxymethyl)-4-methylcyclohexyl] trifluoromethanesulfonate (CID 155672225) is [4-(methoxymethyl)-4-methylcyclohexyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(methoxymethyl)-4-methylcyclohexyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(methoxymethyl)-4-methylcyclohexyl] trifluoromethanesulfonate is COCC1(C)CCC(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-(methoxymethyl)-4-methylcyclohexyl] trifluoromethanesulfonate?
The InChIKey is YFQUCFVDSVUZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O4S/c1-9(7-16-2)5-3-8(4-6-9)17-18(14,15)10(11,12)13/h8H,3-7H2,1-2H3.
What are the key properties of [4-(methoxymethyl)-4-methylcyclohexyl] trifluoromethanesulfonate?
[4-(methoxymethyl)-4-methylcyclohexyl] trifluoromethanesulfonate has a molecular weight of 290.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)-4-methylcyclohexyl] trifluoromethanesulfonate is sourced from PubChem (CID 155672225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).