3-methylsulfonylpropyl trifluoromethanesulfonate

C5H9F3O5S2 — CID 14868730

IUPAC3-methylsulfonylpropyl trifluoromethanesulfonate
SMILESCS(=O)(=O)CCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9F3O5S2/c1-14(9,10)4-2-3-13-15(11,12)5(6,7)8/h2-4H2,1H3
InChIKeyIZKMFWJYOYFXQB-UHFFFAOYSA-N
MW270.25 g/mol
LogP0.29
Rot. Bonds5

About 3-methylsulfonylpropyl trifluoromethanesulfonate

3-methylsulfonylpropyl trifluoromethanesulfonate (PubChem CID 14868730) has the molecular formula C5H9F3O5S2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-methylsulfonylpropyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-methylsulfonylpropyl trifluoromethanesulfonate
PubChem CID14868730
Molecular FormulaC5H9F3O5S2
Molecular Weight270.25 g/mol
Exact Mass269.98
IUPAC Name3-methylsulfonylpropyl trifluoromethanesulfonate
SMILESCS(=O)(=O)CCCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9F3O5S2/c1-14(9,10)4-2-3-13-15(11,12)5(6,7)8/h2-4H2,1H3
InChIKeyIZKMFWJYOYFXQB-UHFFFAOYSA-N
XLogP0.29
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 50.29
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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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonylpropyl trifluoromethanesulfonate?
The IUPAC name of 3-methylsulfonylpropyl trifluoromethanesulfonate (CID 14868730) is 3-methylsulfonylpropyl trifluoromethanesulfonate.
What is the SMILES notation for 3-methylsulfonylpropyl trifluoromethanesulfonate?
The canonical SMILES for 3-methylsulfonylpropyl trifluoromethanesulfonate is CS(=O)(=O)CCCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-methylsulfonylpropyl trifluoromethanesulfonate?
The InChIKey is IZKMFWJYOYFXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O5S2/c1-14(9,10)4-2-3-13-15(11,12)5(6,7)8/h2-4H2,1H3.
What are the key properties of 3-methylsulfonylpropyl trifluoromethanesulfonate?
3-methylsulfonylpropyl trifluoromethanesulfonate has a molecular weight of 270.25 g/mol, XLogP of 0.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonylpropyl trifluoromethanesulfonate is sourced from PubChem (CID 14868730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).