cyclopropyl trifluoromethanesulfonate

C4H5F3O3S — CID 13410806

IUPACcyclopropyl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CC1)C(F)(F)F
InChIInChI=1S/C4H5F3O3S/c5-4(6,7)11(8,9)10-3-1-2-3/h3H,1-2H2
InChIKeyHPINOIDASKKAQT-UHFFFAOYSA-N
MW190.14 g/mol
LogP1.01
Rot. Bonds2

About cyclopropyl trifluoromethanesulfonate

cyclopropyl trifluoromethanesulfonate (PubChem CID 13410806) has the molecular formula C4H5F3O3S and a molecular weight of 190.14 g/mol. Its IUPAC name is cyclopropyl trifluoromethanesulfonate.

Molecular Properties

Compound Namecyclopropyl trifluoromethanesulfonate
PubChem CID13410806
Molecular FormulaC4H5F3O3S
Molecular Weight190.14 g/mol
Exact Mass189.99
IUPAC Namecyclopropyl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CC1)C(F)(F)F
InChIInChI=1S/C4H5F3O3S/c5-4(6,7)11(8,9)10-3-1-2-3/h3H,1-2H2
InChIKeyHPINOIDASKKAQT-UHFFFAOYSA-N
XLogP1.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.14
LogP ≤ 51.01
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 cyclopropyl trifluoromethanesulfonate?
The IUPAC name of cyclopropyl trifluoromethanesulfonate (CID 13410806) is cyclopropyl trifluoromethanesulfonate.
What is the SMILES notation for cyclopropyl trifluoromethanesulfonate?
The canonical SMILES for cyclopropyl trifluoromethanesulfonate is O=S(=O)(OC1CC1)C(F)(F)F.
What is the InChIKey of cyclopropyl trifluoromethanesulfonate?
The InChIKey is HPINOIDASKKAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O3S/c5-4(6,7)11(8,9)10-3-1-2-3/h3H,1-2H2.
What are the key properties of cyclopropyl trifluoromethanesulfonate?
cyclopropyl trifluoromethanesulfonate has a molecular weight of 190.14 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl trifluoromethanesulfonate is sourced from PubChem (CID 13410806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).