2-(1-fluoro-2-sulfoethenoxy)ethyl-trimethylazanium

C7H15FNO4S+ — CID 175307495

IUPAC2-(1-fluoro-2-sulfoethenoxy)ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(F)=CS(=O)(=O)O
InChIInChI=1S/C7H14FNO4S/c1-9(2,3)4-5-13-7(8)6-14(10,11)12/h6H,4-5H2,1-3H3/p+1
InChIKeyKFJBLSXLZPDPNO-UHFFFAOYSA-O
MW228.26 g/mol
LogP0.37
Rot. Bonds5

About 2-(1-fluoro-2-sulfoethenoxy)ethyl-trimethylazanium

2-(1-fluoro-2-sulfoethenoxy)ethyl-trimethylazanium (PubChem CID 175307495) has the molecular formula C7H15FNO4S+ and a molecular weight of 228.26 g/mol. Its IUPAC name is 2-(1-fluoro-2-sulfoethenoxy)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(1-fluoro-2-sulfoethenoxy)ethyl-trimethylazanium
PubChem CID175307495
Molecular FormulaC7H15FNO4S+
Molecular Weight228.26 g/mol
Exact Mass228.07
IUPAC Name2-(1-fluoro-2-sulfoethenoxy)ethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(F)=CS(=O)(=O)O
InChIInChI=1S/C7H14FNO4S/c1-9(2,3)4-5-13-7(8)6-14(10,11)12/h6H,4-5H2,1-3H3/p+1
InChIKeyKFJBLSXLZPDPNO-UHFFFAOYSA-O
XLogP0.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 2-(1-fluoro-2-sulfoethenoxy)ethyl-trimethylazanium?
The IUPAC name of 2-(1-fluoro-2-sulfoethenoxy)ethyl-trimethylazanium (CID 175307495) is 2-(1-fluoro-2-sulfoethenoxy)ethyl-trimethylazanium.
What is the SMILES notation for 2-(1-fluoro-2-sulfoethenoxy)ethyl-trimethylazanium?
The canonical SMILES for 2-(1-fluoro-2-sulfoethenoxy)ethyl-trimethylazanium is C[N+](C)(C)CCOC(F)=CS(=O)(=O)O.
What is the InChIKey of 2-(1-fluoro-2-sulfoethenoxy)ethyl-trimethylazanium?
The InChIKey is KFJBLSXLZPDPNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H14FNO4S/c1-9(2,3)4-5-13-7(8)6-14(10,11)12/h6H,4-5H2,1-3H3/p+1.
What are the key properties of 2-(1-fluoro-2-sulfoethenoxy)ethyl-trimethylazanium?
2-(1-fluoro-2-sulfoethenoxy)ethyl-trimethylazanium has a molecular weight of 228.26 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoro-2-sulfoethenoxy)ethyl-trimethylazanium is sourced from PubChem (CID 175307495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).