trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium chloride

C7H15ClF3NO4S — CID 175086924

IUPACtrimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium chloride
SMILESC[N+](C)(C)CCOC(C(F)(F)F)S(=O)(=O)O.[Cl-]
InChIInChI=1S/C7H14F3NO4S.ClH/c1-11(2,3)4-5-15-6(7(8,9)10)16(12,13)14;/h6H,4-5H2,1-3H3;1H
InChIKeySGPPXPUBVYDSGJ-UHFFFAOYSA-N
MW301.71 g/mol
LogP-2.51
Rot. Bonds5

About trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium chloride

trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium chloride (PubChem CID 175086924) has the molecular formula C7H15ClF3NO4S and a molecular weight of 301.71 g/mol. Its IUPAC name is trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium chloride.

Molecular Properties

Compound Nametrimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium chloride
PubChem CID175086924
Molecular FormulaC7H15ClF3NO4S
Molecular Weight301.71 g/mol
Exact Mass301.04
IUPAC Nametrimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium chloride
SMILESC[N+](C)(C)CCOC(C(F)(F)F)S(=O)(=O)O.[Cl-]
InChIInChI=1S/C7H14F3NO4S.ClH/c1-11(2,3)4-5-15-6(7(8,9)10)16(12,13)14;/h6H,4-5H2,1-3H3;1H
InChIKeySGPPXPUBVYDSGJ-UHFFFAOYSA-N
XLogP-2.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.71
LogP ≤ 5-2.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium chloride?
The IUPAC name of trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium chloride (CID 175086924) is trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium chloride.
What is the SMILES notation for trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium chloride?
The canonical SMILES for trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium chloride is C[N+](C)(C)CCOC(C(F)(F)F)S(=O)(=O)O.[Cl-].
What is the InChIKey of trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium chloride?
The InChIKey is SGPPXPUBVYDSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3NO4S.ClH/c1-11(2,3)4-5-15-6(7(8,9)10)16(12,13)14;/h6H,4-5H2,1-3H3;1H.
What are the key properties of trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium chloride?
trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium chloride has a molecular weight of 301.71 g/mol, XLogP of -2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium chloride is sourced from PubChem (CID 175086924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).