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

C7H15F3NO4S+ — CID 175086925

IUPACtrimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium
SMILESC[N+](C)(C)CCOC(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C7H14F3NO4S/c1-11(2,3)4-5-15-6(7(8,9)10)16(12,13)14/h6H,4-5H2,1-3H3/p+1
InChIKeyNBVVBSDJLQBTCF-UHFFFAOYSA-O
MW266.26 g/mol
LogP0.49
Rot. Bonds5

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

trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium (PubChem CID 175086925) has the molecular formula C7H15F3NO4S+ and a molecular weight of 266.26 g/mol. Its IUPAC name is trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium
PubChem CID175086925
Molecular FormulaC7H15F3NO4S+
Molecular Weight266.26 g/mol
Exact Mass266.07
IUPAC Nametrimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium
SMILESC[N+](C)(C)CCOC(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C7H14F3NO4S/c1-11(2,3)4-5-15-6(7(8,9)10)16(12,13)14/h6H,4-5H2,1-3H3/p+1
InChIKeyNBVVBSDJLQBTCF-UHFFFAOYSA-O
XLogP0.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.49
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?
The IUPAC name of trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium (CID 175086925) is trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium.
What is the SMILES notation for trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium?
The canonical SMILES for trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium is C[N+](C)(C)CCOC(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium?
The InChIKey is NBVVBSDJLQBTCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14F3NO4S/c1-11(2,3)4-5-15-6(7(8,9)10)16(12,13)14/h6H,4-5H2,1-3H3/p+1.
What are the key properties of trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium?
trimethyl-[2-(2,2,2-trifluoro-1-sulfoethoxy)ethyl]azanium has a molecular weight of 266.26 g/mol, XLogP of 0.49, 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 is sourced from PubChem (CID 175086925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).