1,1,1-trifluorononan-2-yl trifluoromethanesulfonate

C10H16F6O3S — CID 139974267

IUPAC1,1,1-trifluorononan-2-yl trifluoromethanesulfonate
SMILESCCCCCCCC(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H16F6O3S/c1-2-3-4-5-6-7-8(9(11,12)13)19-20(17,18)10(14,15)16/h8H,2-7H2,1H3
InChIKeyPWUFFZNELRHDPI-UHFFFAOYSA-N
MW330.29 g/mol
LogP4.14
Rot. Bonds8

About 1,1,1-trifluorononan-2-yl trifluoromethanesulfonate

1,1,1-trifluorononan-2-yl trifluoromethanesulfonate (PubChem CID 139974267) has the molecular formula C10H16F6O3S and a molecular weight of 330.29 g/mol. Its IUPAC name is 1,1,1-trifluorononan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,1,1-trifluorononan-2-yl trifluoromethanesulfonate
PubChem CID139974267
Molecular FormulaC10H16F6O3S
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name1,1,1-trifluorononan-2-yl trifluoromethanesulfonate
SMILESCCCCCCCC(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H16F6O3S/c1-2-3-4-5-6-7-8(9(11,12)13)19-20(17,18)10(14,15)16/h8H,2-7H2,1H3
InChIKeyPWUFFZNELRHDPI-UHFFFAOYSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorononan-2-yl trifluoromethanesulfonate?
The IUPAC name of 1,1,1-trifluorononan-2-yl trifluoromethanesulfonate (CID 139974267) is 1,1,1-trifluorononan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 1,1,1-trifluorononan-2-yl trifluoromethanesulfonate?
The canonical SMILES for 1,1,1-trifluorononan-2-yl trifluoromethanesulfonate is CCCCCCCC(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorononan-2-yl trifluoromethanesulfonate?
The InChIKey is PWUFFZNELRHDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F6O3S/c1-2-3-4-5-6-7-8(9(11,12)13)19-20(17,18)10(14,15)16/h8H,2-7H2,1H3.
What are the key properties of 1,1,1-trifluorononan-2-yl trifluoromethanesulfonate?
1,1,1-trifluorononan-2-yl trifluoromethanesulfonate has a molecular weight of 330.29 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorononan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 139974267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).