[4-(ethoxymethyl)-4-ethylcyclohexyl] trifluoromethanesulfonate

C12H21F3O4S — CID 155672221

IUPAC[4-(ethoxymethyl)-4-ethylcyclohexyl] trifluoromethanesulfonate
SMILESCCOCC1(CC)CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3O4S/c1-3-11(9-18-4-2)7-5-10(6-8-11)19-20(16,17)12(13,14)15/h10H,3-9H2,1-2H3
InChIKeyDBAXVGADOWTBDS-UHFFFAOYSA-N
MW318.36 g/mol
LogP3.23
Rot. Bonds6

About [4-(ethoxymethyl)-4-ethylcyclohexyl] trifluoromethanesulfonate

[4-(ethoxymethyl)-4-ethylcyclohexyl] trifluoromethanesulfonate (PubChem CID 155672221) has the molecular formula C12H21F3O4S and a molecular weight of 318.36 g/mol. Its IUPAC name is [4-(ethoxymethyl)-4-ethylcyclohexyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(ethoxymethyl)-4-ethylcyclohexyl] trifluoromethanesulfonate
PubChem CID155672221
Molecular FormulaC12H21F3O4S
Molecular Weight318.36 g/mol
Exact Mass318.11
IUPAC Name[4-(ethoxymethyl)-4-ethylcyclohexyl] trifluoromethanesulfonate
SMILESCCOCC1(CC)CCC(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H21F3O4S/c1-3-11(9-18-4-2)7-5-10(6-8-11)19-20(16,17)12(13,14)15/h10H,3-9H2,1-2H3
InChIKeyDBAXVGADOWTBDS-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 53.23
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-(ethoxymethyl)-4-ethylcyclohexyl] trifluoromethanesulfonate?
The IUPAC name of [4-(ethoxymethyl)-4-ethylcyclohexyl] trifluoromethanesulfonate (CID 155672221) is [4-(ethoxymethyl)-4-ethylcyclohexyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(ethoxymethyl)-4-ethylcyclohexyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(ethoxymethyl)-4-ethylcyclohexyl] trifluoromethanesulfonate is CCOCC1(CC)CCC(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-(ethoxymethyl)-4-ethylcyclohexyl] trifluoromethanesulfonate?
The InChIKey is DBAXVGADOWTBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3O4S/c1-3-11(9-18-4-2)7-5-10(6-8-11)19-20(16,17)12(13,14)15/h10H,3-9H2,1-2H3.
What are the key properties of [4-(ethoxymethyl)-4-ethylcyclohexyl] trifluoromethanesulfonate?
[4-(ethoxymethyl)-4-ethylcyclohexyl] trifluoromethanesulfonate has a molecular weight of 318.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethoxymethyl)-4-ethylcyclohexyl] trifluoromethanesulfonate is sourced from PubChem (CID 155672221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).