4-phenylbut-1-en-2-yl trifluoromethanesulfonate

C11H11F3O3S — CID 142720829

IUPAC4-phenylbut-1-en-2-yl trifluoromethanesulfonate
SMILESC=C(CCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O3S/c1-9(17-18(15,16)11(12,13)14)7-8-10-5-3-2-4-6-10/h2-6H,1,7-8H2
InChIKeyRGKQTBPWTWSSKX-UHFFFAOYSA-N
MW280.27 g/mol
LogP3.00
Rot. Bonds5

About 4-phenylbut-1-en-2-yl trifluoromethanesulfonate

4-phenylbut-1-en-2-yl trifluoromethanesulfonate (PubChem CID 142720829) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is 4-phenylbut-1-en-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name4-phenylbut-1-en-2-yl trifluoromethanesulfonate
PubChem CID142720829
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC Name4-phenylbut-1-en-2-yl trifluoromethanesulfonate
SMILESC=C(CCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O3S/c1-9(17-18(15,16)11(12,13)14)7-8-10-5-3-2-4-6-10/h2-6H,1,7-8H2
InChIKeyRGKQTBPWTWSSKX-UHFFFAOYSA-N
XLogP3.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 4-phenylbut-1-en-2-yl trifluoromethanesulfonate?
The IUPAC name of 4-phenylbut-1-en-2-yl trifluoromethanesulfonate (CID 142720829) is 4-phenylbut-1-en-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 4-phenylbut-1-en-2-yl trifluoromethanesulfonate?
The canonical SMILES for 4-phenylbut-1-en-2-yl trifluoromethanesulfonate is C=C(CCc1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-phenylbut-1-en-2-yl trifluoromethanesulfonate?
The InChIKey is RGKQTBPWTWSSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-9(17-18(15,16)11(12,13)14)7-8-10-5-3-2-4-6-10/h2-6H,1,7-8H2.
What are the key properties of 4-phenylbut-1-en-2-yl trifluoromethanesulfonate?
4-phenylbut-1-en-2-yl trifluoromethanesulfonate has a molecular weight of 280.27 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbut-1-en-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 142720829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).