propyl trifluoromethanesulfonate

C4H7F3O3S — CID 10965343

IUPACpropyl trifluoromethanesulfonate
SMILESCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H7F3O3S/c1-2-3-10-11(8,9)4(5,6)7/h2-3H2,1H3
InChIKeyMJYCCJGURLWLGE-UHFFFAOYSA-N
MW192.16 g/mol
LogP1.26
Rot. Bonds3

About propyl trifluoromethanesulfonate

propyl trifluoromethanesulfonate (PubChem CID 10965343) has the molecular formula C4H7F3O3S and a molecular weight of 192.16 g/mol. Its IUPAC name is propyl trifluoromethanesulfonate.

Molecular Properties

Compound Namepropyl trifluoromethanesulfonate
PubChem CID10965343
Molecular FormulaC4H7F3O3S
Molecular Weight192.16 g/mol
Exact Mass192.01
IUPAC Namepropyl trifluoromethanesulfonate
SMILESCCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H7F3O3S/c1-2-3-10-11(8,9)4(5,6)7/h2-3H2,1H3
InChIKeyMJYCCJGURLWLGE-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 51.26
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 propyl trifluoromethanesulfonate?
The IUPAC name of propyl trifluoromethanesulfonate (CID 10965343) is propyl trifluoromethanesulfonate.
What is the SMILES notation for propyl trifluoromethanesulfonate?
The canonical SMILES for propyl trifluoromethanesulfonate is CCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of propyl trifluoromethanesulfonate?
The InChIKey is MJYCCJGURLWLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O3S/c1-2-3-10-11(8,9)4(5,6)7/h2-3H2,1H3.
What are the key properties of propyl trifluoromethanesulfonate?
propyl trifluoromethanesulfonate has a molecular weight of 192.16 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl trifluoromethanesulfonate is sourced from PubChem (CID 10965343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).