pentan-3-yl trifluoromethanesulfonate

C6H11F3O3S — CID 59219366

IUPACpentan-3-yl trifluoromethanesulfonate
SMILESCCC(CC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-3-5(4-2)12-13(10,11)6(7,8)9/h5H,3-4H2,1-2H3
InChIKeyDOHFYHRENNMQST-UHFFFAOYSA-N
MW220.21 g/mol
LogP2.04
Rot. Bonds4

About pentan-3-yl trifluoromethanesulfonate

pentan-3-yl trifluoromethanesulfonate (PubChem CID 59219366) has the molecular formula C6H11F3O3S and a molecular weight of 220.21 g/mol. Its IUPAC name is pentan-3-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namepentan-3-yl trifluoromethanesulfonate
PubChem CID59219366
Molecular FormulaC6H11F3O3S
Molecular Weight220.21 g/mol
Exact Mass220.04
IUPAC Namepentan-3-yl trifluoromethanesulfonate
SMILESCCC(CC)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O3S/c1-3-5(4-2)12-13(10,11)6(7,8)9/h5H,3-4H2,1-2H3
InChIKeyDOHFYHRENNMQST-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 52.04
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 pentan-3-yl trifluoromethanesulfonate?
The IUPAC name of pentan-3-yl trifluoromethanesulfonate (CID 59219366) is pentan-3-yl trifluoromethanesulfonate.
What is the SMILES notation for pentan-3-yl trifluoromethanesulfonate?
The canonical SMILES for pentan-3-yl trifluoromethanesulfonate is CCC(CC)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of pentan-3-yl trifluoromethanesulfonate?
The InChIKey is DOHFYHRENNMQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O3S/c1-3-5(4-2)12-13(10,11)6(7,8)9/h5H,3-4H2,1-2H3.
What are the key properties of pentan-3-yl trifluoromethanesulfonate?
pentan-3-yl trifluoromethanesulfonate has a molecular weight of 220.21 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl trifluoromethanesulfonate is sourced from PubChem (CID 59219366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).