dimethyl (2R)-2-(trifluoromethylsulfonyloxy)pentanedioate

C8H11F3O7S — CID 146346820

IUPACdimethyl (2R)-2-(trifluoromethylsulfonyloxy)pentanedioate
SMILESCOC(=O)CC[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H11F3O7S/c1-16-6(12)4-3-5(7(13)17-2)18-19(14,15)8(9,10)11/h5H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyLROQSLCNURXDAO-RXMQYKEDSA-N
MW308.23 g/mol
LogP0.35
Rot. Bonds6

About dimethyl (2R)-2-(trifluoromethylsulfonyloxy)pentanedioate

dimethyl (2R)-2-(trifluoromethylsulfonyloxy)pentanedioate (PubChem CID 146346820) has the molecular formula C8H11F3O7S and a molecular weight of 308.23 g/mol. Its IUPAC name is dimethyl (2R)-2-(trifluoromethylsulfonyloxy)pentanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-(trifluoromethylsulfonyloxy)pentanedioate
PubChem CID146346820
Molecular FormulaC8H11F3O7S
Molecular Weight308.23 g/mol
Exact Mass308.02
IUPAC Namedimethyl (2R)-2-(trifluoromethylsulfonyloxy)pentanedioate
SMILESCOC(=O)CC[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H11F3O7S/c1-16-6(12)4-3-5(7(13)17-2)18-19(14,15)8(9,10)11/h5H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyLROQSLCNURXDAO-RXMQYKEDSA-N
XLogP0.35
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 50.35
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 dimethyl (2R)-2-(trifluoromethylsulfonyloxy)pentanedioate?
The IUPAC name of dimethyl (2R)-2-(trifluoromethylsulfonyloxy)pentanedioate (CID 146346820) is dimethyl (2R)-2-(trifluoromethylsulfonyloxy)pentanedioate.
What is the SMILES notation for dimethyl (2R)-2-(trifluoromethylsulfonyloxy)pentanedioate?
The canonical SMILES for dimethyl (2R)-2-(trifluoromethylsulfonyloxy)pentanedioate is COC(=O)CC[C@@H](OS(=O)(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-(trifluoromethylsulfonyloxy)pentanedioate?
The InChIKey is LROQSLCNURXDAO-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H11F3O7S/c1-16-6(12)4-3-5(7(13)17-2)18-19(14,15)8(9,10)11/h5H,3-4H2,1-2H3/t5-/m1/s1.
What are the key properties of dimethyl (2R)-2-(trifluoromethylsulfonyloxy)pentanedioate?
dimethyl (2R)-2-(trifluoromethylsulfonyloxy)pentanedioate has a molecular weight of 308.23 g/mol, XLogP of 0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-(trifluoromethylsulfonyloxy)pentanedioate is sourced from PubChem (CID 146346820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).