(4-butylphenyl) trifluoromethanesulfonate

C11H13F3O3S — CID 21252187

IUPAC(4-butylphenyl) trifluoromethanesulfonate
SMILESCCCCc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H13F3O3S/c1-2-3-4-9-5-7-10(8-6-9)17-18(15,16)11(12,13)14/h5-8H,2-4H2,1H3
InChIKeyVLTNGOOPPMFDHK-UHFFFAOYSA-N
MW282.28 g/mol
LogP3.26
Rot. Bonds5

About (4-butylphenyl) trifluoromethanesulfonate

(4-butylphenyl) trifluoromethanesulfonate (PubChem CID 21252187) has the molecular formula C11H13F3O3S and a molecular weight of 282.28 g/mol. Its IUPAC name is (4-butylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-butylphenyl) trifluoromethanesulfonate
PubChem CID21252187
Molecular FormulaC11H13F3O3S
Molecular Weight282.28 g/mol
Exact Mass282.05
IUPAC Name(4-butylphenyl) trifluoromethanesulfonate
SMILESCCCCc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H13F3O3S/c1-2-3-4-9-5-7-10(8-6-9)17-18(15,16)11(12,13)14/h5-8H,2-4H2,1H3
InChIKeyVLTNGOOPPMFDHK-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 53.26
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 (4-butylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-butylphenyl) trifluoromethanesulfonate (CID 21252187) is (4-butylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-butylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-butylphenyl) trifluoromethanesulfonate is CCCCc1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-butylphenyl) trifluoromethanesulfonate?
The InChIKey is VLTNGOOPPMFDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3S/c1-2-3-4-9-5-7-10(8-6-9)17-18(15,16)11(12,13)14/h5-8H,2-4H2,1H3.
What are the key properties of (4-butylphenyl) trifluoromethanesulfonate?
(4-butylphenyl) trifluoromethanesulfonate has a molecular weight of 282.28 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 21252187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).