pent-2-ynyl trifluoromethanesulfonate

C6H7F3O3S — CID 23149712

IUPACpent-2-ynyl trifluoromethanesulfonate
SMILESCCC#CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O3S/c1-2-3-4-5-12-13(10,11)6(7,8)9/h2,5H2,1H3
InChIKeyXFRTXGWJEMTESM-UHFFFAOYSA-N
MW216.18 g/mol
LogP1.27
Rot. Bonds2

About pent-2-ynyl trifluoromethanesulfonate

pent-2-ynyl trifluoromethanesulfonate (PubChem CID 23149712) has the molecular formula C6H7F3O3S and a molecular weight of 216.18 g/mol. Its IUPAC name is pent-2-ynyl trifluoromethanesulfonate.

Molecular Properties

Compound Namepent-2-ynyl trifluoromethanesulfonate
PubChem CID23149712
Molecular FormulaC6H7F3O3S
Molecular Weight216.18 g/mol
Exact Mass216.01
IUPAC Namepent-2-ynyl trifluoromethanesulfonate
SMILESCCC#CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O3S/c1-2-3-4-5-12-13(10,11)6(7,8)9/h2,5H2,1H3
InChIKeyXFRTXGWJEMTESM-UHFFFAOYSA-N
XLogP1.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.18
LogP ≤ 51.27
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pent-2-ynyl trifluoromethanesulfonate?
The IUPAC name of pent-2-ynyl trifluoromethanesulfonate (CID 23149712) is pent-2-ynyl trifluoromethanesulfonate.
What is the SMILES notation for pent-2-ynyl trifluoromethanesulfonate?
The canonical SMILES for pent-2-ynyl trifluoromethanesulfonate is CCC#CCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of pent-2-ynyl trifluoromethanesulfonate?
The InChIKey is XFRTXGWJEMTESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O3S/c1-2-3-4-5-12-13(10,11)6(7,8)9/h2,5H2,1H3.
What are the key properties of pent-2-ynyl trifluoromethanesulfonate?
pent-2-ynyl trifluoromethanesulfonate has a molecular weight of 216.18 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-ynyl trifluoromethanesulfonate is sourced from PubChem (CID 23149712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).