thiolan-2-yl trifluoromethanesulfonate

C5H7F3O3S2 — CID 150545748

IUPACthiolan-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCS1)C(F)(F)F
InChIInChI=1S/C5H7F3O3S2/c6-5(7,8)13(9,10)11-4-2-1-3-12-4/h4H,1-3H2
InChIKeyIGVFZRGHXNTOEG-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.71
Rot. Bonds2

About thiolan-2-yl trifluoromethanesulfonate

thiolan-2-yl trifluoromethanesulfonate (PubChem CID 150545748) has the molecular formula C5H7F3O3S2 and a molecular weight of 236.24 g/mol. Its IUPAC name is thiolan-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namethiolan-2-yl trifluoromethanesulfonate
PubChem CID150545748
Molecular FormulaC5H7F3O3S2
Molecular Weight236.24 g/mol
Exact Mass235.98
IUPAC Namethiolan-2-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCS1)C(F)(F)F
InChIInChI=1S/C5H7F3O3S2/c6-5(7,8)13(9,10)11-4-2-1-3-12-4/h4H,1-3H2
InChIKeyIGVFZRGHXNTOEG-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 thiolan-2-yl trifluoromethanesulfonate?
The IUPAC name of thiolan-2-yl trifluoromethanesulfonate (CID 150545748) is thiolan-2-yl trifluoromethanesulfonate.
What is the SMILES notation for thiolan-2-yl trifluoromethanesulfonate?
The canonical SMILES for thiolan-2-yl trifluoromethanesulfonate is O=S(=O)(OC1CCCS1)C(F)(F)F.
What is the InChIKey of thiolan-2-yl trifluoromethanesulfonate?
The InChIKey is IGVFZRGHXNTOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3S2/c6-5(7,8)13(9,10)11-4-2-1-3-12-4/h4H,1-3H2.
What are the key properties of thiolan-2-yl trifluoromethanesulfonate?
thiolan-2-yl trifluoromethanesulfonate has a molecular weight of 236.24 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiolan-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 150545748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).