ethyl 4-methylsulfonyloxy-2-(trifluoromethylsulfonyloxy)butanoate

C8H13F3O8S2 — CID 71505803

IUPACethyl 4-methylsulfonyloxy-2-(trifluoromethylsulfonyloxy)butanoate
SMILESCCOC(=O)C(CCOS(C)(=O)=O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O8S2/c1-3-17-7(12)6(4-5-18-20(2,13)14)19-21(15,16)8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyDBNTYGIEZWQCFA-UHFFFAOYSA-N
MW358.31 g/mol
LogP0.15
Rot. Bonds8

About ethyl 4-methylsulfonyloxy-2-(trifluoromethylsulfonyloxy)butanoate

ethyl 4-methylsulfonyloxy-2-(trifluoromethylsulfonyloxy)butanoate (PubChem CID 71505803) has the molecular formula C8H13F3O8S2 and a molecular weight of 358.31 g/mol. Its IUPAC name is ethyl 4-methylsulfonyloxy-2-(trifluoromethylsulfonyloxy)butanoate.

Molecular Properties

Compound Nameethyl 4-methylsulfonyloxy-2-(trifluoromethylsulfonyloxy)butanoate
PubChem CID71505803
Molecular FormulaC8H13F3O8S2
Molecular Weight358.31 g/mol
Exact Mass358.00
IUPAC Nameethyl 4-methylsulfonyloxy-2-(trifluoromethylsulfonyloxy)butanoate
SMILESCCOC(=O)C(CCOS(C)(=O)=O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O8S2/c1-3-17-7(12)6(4-5-18-20(2,13)14)19-21(15,16)8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyDBNTYGIEZWQCFA-UHFFFAOYSA-N
XLogP0.15
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 ethyl 4-methylsulfonyloxy-2-(trifluoromethylsulfonyloxy)butanoate?
The IUPAC name of ethyl 4-methylsulfonyloxy-2-(trifluoromethylsulfonyloxy)butanoate (CID 71505803) is ethyl 4-methylsulfonyloxy-2-(trifluoromethylsulfonyloxy)butanoate.
What is the SMILES notation for ethyl 4-methylsulfonyloxy-2-(trifluoromethylsulfonyloxy)butanoate?
The canonical SMILES for ethyl 4-methylsulfonyloxy-2-(trifluoromethylsulfonyloxy)butanoate is CCOC(=O)C(CCOS(C)(=O)=O)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 4-methylsulfonyloxy-2-(trifluoromethylsulfonyloxy)butanoate?
The InChIKey is DBNTYGIEZWQCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O8S2/c1-3-17-7(12)6(4-5-18-20(2,13)14)19-21(15,16)8(9,10)11/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 4-methylsulfonyloxy-2-(trifluoromethylsulfonyloxy)butanoate?
ethyl 4-methylsulfonyloxy-2-(trifluoromethylsulfonyloxy)butanoate has a molecular weight of 358.31 g/mol, XLogP of 0.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfonyloxy-2-(trifluoromethylsulfonyloxy)butanoate is sourced from PubChem (CID 71505803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).