2-(2-butoxyethoxy)ethoxy trifluoromethanesulfonate

C9H17F3O6S — CID 18995421

IUPAC2-(2-butoxyethoxy)ethoxy trifluoromethanesulfonate
SMILESCCCCOCCOCCOOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17F3O6S/c1-2-3-4-15-5-6-16-7-8-17-18-19(13,14)9(10,11)12/h2-8H2,1H3
InChIKeyRJSRWBBVGKKUDV-UHFFFAOYSA-N
MW310.29 g/mol
LogP1.62
Rot. Bonds11

About 2-(2-butoxyethoxy)ethoxy trifluoromethanesulfonate

2-(2-butoxyethoxy)ethoxy trifluoromethanesulfonate (PubChem CID 18995421) has the molecular formula C9H17F3O6S and a molecular weight of 310.29 g/mol. Its IUPAC name is 2-(2-butoxyethoxy)ethoxy trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(2-butoxyethoxy)ethoxy trifluoromethanesulfonate
PubChem CID18995421
Molecular FormulaC9H17F3O6S
Molecular Weight310.29 g/mol
Exact Mass310.07
IUPAC Name2-(2-butoxyethoxy)ethoxy trifluoromethanesulfonate
SMILESCCCCOCCOCCOOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17F3O6S/c1-2-3-4-15-5-6-16-7-8-17-18-19(13,14)9(10,11)12/h2-8H2,1H3
InChIKeyRJSRWBBVGKKUDV-UHFFFAOYSA-N
XLogP1.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethoxy)ethoxy trifluoromethanesulfonate?
The IUPAC name of 2-(2-butoxyethoxy)ethoxy trifluoromethanesulfonate (CID 18995421) is 2-(2-butoxyethoxy)ethoxy trifluoromethanesulfonate.
What is the SMILES notation for 2-(2-butoxyethoxy)ethoxy trifluoromethanesulfonate?
The canonical SMILES for 2-(2-butoxyethoxy)ethoxy trifluoromethanesulfonate is CCCCOCCOCCOOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(2-butoxyethoxy)ethoxy trifluoromethanesulfonate?
The InChIKey is RJSRWBBVGKKUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O6S/c1-2-3-4-15-5-6-16-7-8-17-18-19(13,14)9(10,11)12/h2-8H2,1H3.
What are the key properties of 2-(2-butoxyethoxy)ethoxy trifluoromethanesulfonate?
2-(2-butoxyethoxy)ethoxy trifluoromethanesulfonate has a molecular weight of 310.29 g/mol, XLogP of 1.62, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethoxy)ethoxy trifluoromethanesulfonate is sourced from PubChem (CID 18995421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).