trimethyl-[2-(trifluoromethylsulfonyloxy)ethyl]azanium

C6H13F3NO3S+ — CID 14868754

IUPACtrimethyl-[2-(trifluoromethylsulfonyloxy)ethyl]azanium
SMILESC[N+](C)(C)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H13F3NO3S/c1-10(2,3)4-5-13-14(11,12)6(7,8)9/h4-5H2,1-3H3/q+1
InChIKeyQHYQWNHDORKSAU-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.56
Rot. Bonds4

About trimethyl-[2-(trifluoromethylsulfonyloxy)ethyl]azanium

trimethyl-[2-(trifluoromethylsulfonyloxy)ethyl]azanium (PubChem CID 14868754) has the molecular formula C6H13F3NO3S+ and a molecular weight of 236.23 g/mol. Its IUPAC name is trimethyl-[2-(trifluoromethylsulfonyloxy)ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(trifluoromethylsulfonyloxy)ethyl]azanium
PubChem CID14868754
Molecular FormulaC6H13F3NO3S+
Molecular Weight236.23 g/mol
Exact Mass236.06
IUPAC Nametrimethyl-[2-(trifluoromethylsulfonyloxy)ethyl]azanium
SMILESC[N+](C)(C)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H13F3NO3S/c1-10(2,3)4-5-13-14(11,12)6(7,8)9/h4-5H2,1-3H3/q+1
InChIKeyQHYQWNHDORKSAU-UHFFFAOYSA-N
XLogP0.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze trimethyl-[2-(trifluoromethylsulfonyloxy)ethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(trifluoromethylsulfonyloxy)ethyl]azanium?
The IUPAC name of trimethyl-[2-(trifluoromethylsulfonyloxy)ethyl]azanium (CID 14868754) is trimethyl-[2-(trifluoromethylsulfonyloxy)ethyl]azanium.
What is the SMILES notation for trimethyl-[2-(trifluoromethylsulfonyloxy)ethyl]azanium?
The canonical SMILES for trimethyl-[2-(trifluoromethylsulfonyloxy)ethyl]azanium is C[N+](C)(C)CCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of trimethyl-[2-(trifluoromethylsulfonyloxy)ethyl]azanium?
The InChIKey is QHYQWNHDORKSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F3NO3S/c1-10(2,3)4-5-13-14(11,12)6(7,8)9/h4-5H2,1-3H3/q+1.
What are the key properties of trimethyl-[2-(trifluoromethylsulfonyloxy)ethyl]azanium?
trimethyl-[2-(trifluoromethylsulfonyloxy)ethyl]azanium has a molecular weight of 236.23 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(trifluoromethylsulfonyloxy)ethyl]azanium is sourced from PubChem (CID 14868754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).