2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate

C8H14F3NO4S — CID 58114744

IUPAC2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-3-6(2)7(13)16-5-4-12-17(14,15)8(9,10)11/h6,12H,3-5H2,1-2H3
InChIKeyIYRMUQUIRQRIOL-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.01
Rot. Bonds6

About 2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate

2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate (PubChem CID 58114744) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate
PubChem CID58114744
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-3-6(2)7(13)16-5-4-12-17(14,15)8(9,10)11/h6,12H,3-5H2,1-2H3
InChIKeyIYRMUQUIRQRIOL-UHFFFAOYSA-N
XLogP1.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate?
The IUPAC name of 2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate (CID 58114744) is 2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate?
The canonical SMILES for 2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate is CCC(C)C(=O)OCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate?
The InChIKey is IYRMUQUIRQRIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-3-6(2)7(13)16-5-4-12-17(14,15)8(9,10)11/h6,12H,3-5H2,1-2H3.
What are the key properties of 2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate?
2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate has a molecular weight of 277.26 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonylamino)ethyl 2-methylbutanoate is sourced from PubChem (CID 58114744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).