(2-prop-1-en-2-ylphenyl) trifluoromethanesulfonate

C10H9F3O3S — CID 134947897

IUPAC(2-prop-1-en-2-ylphenyl) trifluoromethanesulfonate
SMILESC=C(C)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O3S/c1-7(2)8-5-3-4-6-9(8)16-17(14,15)10(11,12)13/h3-6H,1H2,2H3
InChIKeyRQQYVKIOCWDIRQ-UHFFFAOYSA-N
MW266.24 g/mol
LogP2.95
Rot. Bonds3

About (2-prop-1-en-2-ylphenyl) trifluoromethanesulfonate

(2-prop-1-en-2-ylphenyl) trifluoromethanesulfonate (PubChem CID 134947897) has the molecular formula C10H9F3O3S and a molecular weight of 266.24 g/mol. Its IUPAC name is (2-prop-1-en-2-ylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-prop-1-en-2-ylphenyl) trifluoromethanesulfonate
PubChem CID134947897
Molecular FormulaC10H9F3O3S
Molecular Weight266.24 g/mol
Exact Mass266.02
IUPAC Name(2-prop-1-en-2-ylphenyl) trifluoromethanesulfonate
SMILESC=C(C)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H9F3O3S/c1-7(2)8-5-3-4-6-9(8)16-17(14,15)10(11,12)13/h3-6H,1H2,2H3
InChIKeyRQQYVKIOCWDIRQ-UHFFFAOYSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 52.95
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 (2-prop-1-en-2-ylphenyl) trifluoromethanesulfonate?
The IUPAC name of (2-prop-1-en-2-ylphenyl) trifluoromethanesulfonate (CID 134947897) is (2-prop-1-en-2-ylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-prop-1-en-2-ylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-prop-1-en-2-ylphenyl) trifluoromethanesulfonate is C=C(C)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-prop-1-en-2-ylphenyl) trifluoromethanesulfonate?
The InChIKey is RQQYVKIOCWDIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3S/c1-7(2)8-5-3-4-6-9(8)16-17(14,15)10(11,12)13/h3-6H,1H2,2H3.
What are the key properties of (2-prop-1-en-2-ylphenyl) trifluoromethanesulfonate?
(2-prop-1-en-2-ylphenyl) trifluoromethanesulfonate has a molecular weight of 266.24 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-prop-1-en-2-ylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 134947897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).