2-ethylhexyl trifluoromethanesulfonate

C9H17F3O3S — CID 106509989

IUPAC2-ethylhexyl trifluoromethanesulfonate
SMILESCCCCC(CC)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17F3O3S/c1-3-5-6-8(4-2)7-15-16(13,14)9(10,11)12/h8H,3-7H2,1-2H3
InChIKeyMDLKDRJDKJCDNN-UHFFFAOYSA-N
MW262.29 g/mol
LogP3.07
Rot. Bonds7

About 2-ethylhexyl trifluoromethanesulfonate

2-ethylhexyl trifluoromethanesulfonate (PubChem CID 106509989) has the molecular formula C9H17F3O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-ethylhexyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-ethylhexyl trifluoromethanesulfonate
PubChem CID106509989
Molecular FormulaC9H17F3O3S
Molecular Weight262.29 g/mol
Exact Mass262.09
IUPAC Name2-ethylhexyl trifluoromethanesulfonate
SMILESCCCCC(CC)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17F3O3S/c1-3-5-6-8(4-2)7-15-16(13,14)9(10,11)12/h8H,3-7H2,1-2H3
InChIKeyMDLKDRJDKJCDNN-UHFFFAOYSA-N
XLogP3.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl trifluoromethanesulfonate?
The IUPAC name of 2-ethylhexyl trifluoromethanesulfonate (CID 106509989) is 2-ethylhexyl trifluoromethanesulfonate.
What is the SMILES notation for 2-ethylhexyl trifluoromethanesulfonate?
The canonical SMILES for 2-ethylhexyl trifluoromethanesulfonate is CCCCC(CC)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-ethylhexyl trifluoromethanesulfonate?
The InChIKey is MDLKDRJDKJCDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O3S/c1-3-5-6-8(4-2)7-15-16(13,14)9(10,11)12/h8H,3-7H2,1-2H3.
What are the key properties of 2-ethylhexyl trifluoromethanesulfonate?
2-ethylhexyl trifluoromethanesulfonate has a molecular weight of 262.29 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl trifluoromethanesulfonate is sourced from PubChem (CID 106509989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).