[4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate

C10H15F3O4S — CID 131998433

IUPAC[4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCCOCC1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H15F3O4S/c1-2-16-7-8-3-5-9(6-4-8)17-18(14,15)10(11,12)13/h5,8H,2-4,6-7H2,1H3
InChIKeyFANKMEJAPPAZMA-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.57
Rot. Bonds5

About [4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate

[4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 131998433) has the molecular formula C10H15F3O4S and a molecular weight of 288.29 g/mol. Its IUPAC name is [4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID131998433
Molecular FormulaC10H15F3O4S
Molecular Weight288.29 g/mol
Exact Mass288.06
IUPAC Name[4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate
SMILESCCOCC1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H15F3O4S/c1-2-16-7-8-3-5-9(6-4-8)17-18(14,15)10(11,12)13/h5,8H,2-4,6-7H2,1H3
InChIKeyFANKMEJAPPAZMA-UHFFFAOYSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.57
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)cyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate (CID 131998433) is [4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate is CCOCC1CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is FANKMEJAPPAZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O4S/c1-2-16-7-8-3-5-9(6-4-8)17-18(14,15)10(11,12)13/h5,8H,2-4,6-7H2,1H3.
What are the key properties of [4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate?
[4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 288.29 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethoxymethyl)cyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 131998433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).