[4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate

C10H15F3O4S — CID 139451508

IUPAC[4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESCOCC1(C)CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H15F3O4S/c1-9(7-16-2)5-3-8(4-6-9)17-18(14,15)10(11,12)13/h3H,4-7H2,1-2H3
InChIKeyLLMWRTPYSNHIGW-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.57
Rot. Bonds4

About [4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate

[4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 139451508) has the molecular formula C10H15F3O4S and a molecular weight of 288.29 g/mol. Its IUPAC name is [4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID139451508
Molecular FormulaC10H15F3O4S
Molecular Weight288.29 g/mol
Exact Mass288.06
IUPAC Name[4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESCOCC1(C)CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H15F3O4S/c1-9(7-16-2)5-3-8(4-6-9)17-18(14,15)10(11,12)13/h3H,4-7H2,1-2H3
InChIKeyLLMWRTPYSNHIGW-UHFFFAOYSA-N
XLogP2.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

[4-fluoro-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 150145771
ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 129379274
[4-methyl-4-(4-propylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 118679002
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate
CID 118962993
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921
[(5S)-4,4,5-trimethylcyclohexen-1-yl] trifluoromethanesulfonate
CID 142729649
cycloocta-1,5-dien-1-yl trifluoromethanesulfonate;palladium
CID 173368820
[2-(dibenzylamino)spiro[3.5]non-7-en-7-yl] trifluoromethanesulfonate
CID 142578314
ethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 130300261
[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl] trifluoromethanesulfonate
CID 89078468

Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate (CID 139451508) is [4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate is COCC1(C)CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is LLMWRTPYSNHIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O4S/c1-9(7-16-2)5-3-8(4-6-9)17-18(14,15)10(11,12)13/h3H,4-7H2,1-2H3.
What are the key properties of [4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate?
[4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 288.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethyl)-4-methylcyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 139451508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).