4-(2-methoxyethoxy)butyl trifluoromethanesulfonate

C8H15F3O5S — CID 139845363

IUPAC4-(2-methoxyethoxy)butyl trifluoromethanesulfonate
SMILESCOCCOCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H15F3O5S/c1-14-6-7-15-4-2-3-5-16-17(12,13)8(9,10)11/h2-7H2,1H3
InChIKeyDHVASBHDXQSKPV-UHFFFAOYSA-N
MW280.26 g/mol
LogP1.30
Rot. Bonds9

About 4-(2-methoxyethoxy)butyl trifluoromethanesulfonate

4-(2-methoxyethoxy)butyl trifluoromethanesulfonate (PubChem CID 139845363) has the molecular formula C8H15F3O5S and a molecular weight of 280.26 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)butyl trifluoromethanesulfonate.

Molecular Properties

Compound Name4-(2-methoxyethoxy)butyl trifluoromethanesulfonate
PubChem CID139845363
Molecular FormulaC8H15F3O5S
Molecular Weight280.26 g/mol
Exact Mass280.06
IUPAC Name4-(2-methoxyethoxy)butyl trifluoromethanesulfonate
SMILESCOCCOCCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H15F3O5S/c1-14-6-7-15-4-2-3-5-16-17(12,13)8(9,10)11/h2-7H2,1H3
InChIKeyDHVASBHDXQSKPV-UHFFFAOYSA-N
XLogP1.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-propoxyethyl trifluoromethanesulfonate
CID 106509992
2-[2-(trifluoromethoxy)ethoxy]ethyl trifluoromethanesulfonate
CID 10494826
1-(2-methoxyethoxy)-4-[4-(2-methoxyethoxy)butoxy]butane
CID 58114561
4-propan-2-yloxybutyl trifluoromethanesulfonate
CID 139845412
(1-deuterio-2-methoxyethyl) trifluoromethanesulfonate
CID 87757423
5-bromopentyl trifluoromethanesulfonate
CID 24975322
3-aminopropyl trifluoromethanesulfonate
CID 129180621
1,8-bis(2-methoxyethoxy)octane
CID 143118909
3-methylsulfanylpropyl trifluoromethanesulfonate
CID 131111919
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2,2,2-trifluoroethanesulfonate
CID 170900580
2-[2-(2-methoxyethoxy)ethoxy]ethyl hydrogen sulfate
CID 59816255
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21045111

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)butyl trifluoromethanesulfonate?
The IUPAC name of 4-(2-methoxyethoxy)butyl trifluoromethanesulfonate (CID 139845363) is 4-(2-methoxyethoxy)butyl trifluoromethanesulfonate.
What is the SMILES notation for 4-(2-methoxyethoxy)butyl trifluoromethanesulfonate?
The canonical SMILES for 4-(2-methoxyethoxy)butyl trifluoromethanesulfonate is COCCOCCCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-(2-methoxyethoxy)butyl trifluoromethanesulfonate?
The InChIKey is DHVASBHDXQSKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O5S/c1-14-6-7-15-4-2-3-5-16-17(12,13)8(9,10)11/h2-7H2,1H3.
What are the key properties of 4-(2-methoxyethoxy)butyl trifluoromethanesulfonate?
4-(2-methoxyethoxy)butyl trifluoromethanesulfonate has a molecular weight of 280.26 g/mol, XLogP of 1.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)butyl trifluoromethanesulfonate is sourced from PubChem (CID 139845363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).