methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate

C9H15F3O6S — CID 165125433

IUPACmethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate
SMILESCOC(=O)[C@H](COC(C)(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O6S/c1-8(2,3)17-5-6(7(13)16-4)18-19(14,15)9(10,11)12/h6H,5H2,1-4H3/t6-/m0/s1
InChIKeyVHHDBGQTDKIDJI-LURJTMIESA-N
MW308.27 g/mol
LogP1.21
Rot. Bonds5

About methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate

methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate (PubChem CID 165125433) has the molecular formula C9H15F3O6S and a molecular weight of 308.27 g/mol. Its IUPAC name is methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate
PubChem CID165125433
Molecular FormulaC9H15F3O6S
Molecular Weight308.27 g/mol
Exact Mass308.05
IUPAC Namemethyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate
SMILESCOC(=O)[C@H](COC(C)(C)C)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H15F3O6S/c1-8(2,3)17-5-6(7(13)16-4)18-19(14,15)9(10,11)12/h6H,5H2,1-4H3/t6-/m0/s1
InChIKeyVHHDBGQTDKIDJI-LURJTMIESA-N
XLogP1.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate?
The IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate (CID 165125433) is methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate.
What is the SMILES notation for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate?
The canonical SMILES for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate is COC(=O)[C@H](COC(C)(C)C)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate?
The InChIKey is VHHDBGQTDKIDJI-LURJTMIESA-N. The full InChI is InChI=1S/C9H15F3O6S/c1-8(2,3)17-5-6(7(13)16-4)18-19(14,15)9(10,11)12/h6H,5H2,1-4H3/t6-/m0/s1.
What are the key properties of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate?
methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate has a molecular weight of 308.27 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethylsulfonyloxy)propanoate is sourced from PubChem (CID 165125433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).