benzyl 5,5-dimethyl-2-[1-(trifluoromethylsulfonyloxy)ethyl]-1,4-dioxane-2-carboxylate

C17H21F3O7S — CID 86706169

IUPACbenzyl 5,5-dimethyl-2-[1-(trifluoromethylsulfonyloxy)ethyl]-1,4-dioxane-2-carboxylate
SMILESCC(OS(=O)(=O)C(F)(F)F)C1(C(=O)OCc2ccccc2)COC(C)(C)CO1
InChIInChI=1S/C17H21F3O7S/c1-12(27-28(22,23)17(18,19)20)16(11-25-15(2,3)10-26-16)14(21)24-9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyITALJUQWIXCAFD-UHFFFAOYSA-N
MW426.41 g/mol
LogP2.55
Rot. Bonds6

About benzyl 5,5-dimethyl-2-[1-(trifluoromethylsulfonyloxy)ethyl]-1,4-dioxane-2-carboxylate

benzyl 5,5-dimethyl-2-[1-(trifluoromethylsulfonyloxy)ethyl]-1,4-dioxane-2-carboxylate (PubChem CID 86706169) has the molecular formula C17H21F3O7S and a molecular weight of 426.41 g/mol. Its IUPAC name is benzyl 5,5-dimethyl-2-[1-(trifluoromethylsulfonyloxy)ethyl]-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5,5-dimethyl-2-[1-(trifluoromethylsulfonyloxy)ethyl]-1,4-dioxane-2-carboxylate
PubChem CID86706169
Molecular FormulaC17H21F3O7S
Molecular Weight426.41 g/mol
Exact Mass426.10
IUPAC Namebenzyl 5,5-dimethyl-2-[1-(trifluoromethylsulfonyloxy)ethyl]-1,4-dioxane-2-carboxylate
SMILESCC(OS(=O)(=O)C(F)(F)F)C1(C(=O)OCc2ccccc2)COC(C)(C)CO1
InChIInChI=1S/C17H21F3O7S/c1-12(27-28(22,23)17(18,19)20)16(11-25-15(2,3)10-26-16)14(21)24-9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3
InChIKeyITALJUQWIXCAFD-UHFFFAOYSA-N
XLogP2.55
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 benzyl 5,5-dimethyl-2-[1-(trifluoromethylsulfonyloxy)ethyl]-1,4-dioxane-2-carboxylate?
The IUPAC name of benzyl 5,5-dimethyl-2-[1-(trifluoromethylsulfonyloxy)ethyl]-1,4-dioxane-2-carboxylate (CID 86706169) is benzyl 5,5-dimethyl-2-[1-(trifluoromethylsulfonyloxy)ethyl]-1,4-dioxane-2-carboxylate.
What is the SMILES notation for benzyl 5,5-dimethyl-2-[1-(trifluoromethylsulfonyloxy)ethyl]-1,4-dioxane-2-carboxylate?
The canonical SMILES for benzyl 5,5-dimethyl-2-[1-(trifluoromethylsulfonyloxy)ethyl]-1,4-dioxane-2-carboxylate is CC(OS(=O)(=O)C(F)(F)F)C1(C(=O)OCc2ccccc2)COC(C)(C)CO1.
What is the InChIKey of benzyl 5,5-dimethyl-2-[1-(trifluoromethylsulfonyloxy)ethyl]-1,4-dioxane-2-carboxylate?
The InChIKey is ITALJUQWIXCAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O7S/c1-12(27-28(22,23)17(18,19)20)16(11-25-15(2,3)10-26-16)14(21)24-9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3.
What are the key properties of benzyl 5,5-dimethyl-2-[1-(trifluoromethylsulfonyloxy)ethyl]-1,4-dioxane-2-carboxylate?
benzyl 5,5-dimethyl-2-[1-(trifluoromethylsulfonyloxy)ethyl]-1,4-dioxane-2-carboxylate has a molecular weight of 426.41 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5,5-dimethyl-2-[1-(trifluoromethylsulfonyloxy)ethyl]-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 86706169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).