(4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate

C10H8F4O3S — CID 122214866

IUPAC(4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate
SMILESC=CCc1cc(F)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H8F4O3S/c1-2-3-7-6-8(11)4-5-9(7)17-18(15,16)10(12,13)14/h2,4-6H,1,3H2
InChIKeyBTOWFXJHLYFSOR-UHFFFAOYSA-N
MW284.23 g/mol
LogP2.78
Rot. Bonds4

About (4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate

(4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate (PubChem CID 122214866) has the molecular formula C10H8F4O3S and a molecular weight of 284.23 g/mol. Its IUPAC name is (4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate
PubChem CID122214866
Molecular FormulaC10H8F4O3S
Molecular Weight284.23 g/mol
Exact Mass284.01
IUPAC Name(4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate
SMILESC=CCc1cc(F)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H8F4O3S/c1-2-3-7-6-8(11)4-5-9(7)17-18(15,16)10(12,13)14/h2,4-6H,1,3H2
InChIKeyBTOWFXJHLYFSOR-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate (CID 122214866) is (4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate is C=CCc1cc(F)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate?
The InChIKey is BTOWFXJHLYFSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O3S/c1-2-3-7-6-8(11)4-5-9(7)17-18(15,16)10(12,13)14/h2,4-6H,1,3H2.
What are the key properties of (4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate?
(4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate has a molecular weight of 284.23 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-prop-2-enylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 122214866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).