4-phenylbutyl trifluoromethanesulfonate

C11H13F3O3S — CID 23284295

IUPAC4-phenylbutyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3O3S/c12-11(13,14)18(15,16)17-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyLUAQOEJUXRZDGR-UHFFFAOYSA-N
MW282.28 g/mol
LogP2.88
Rot. Bonds6

About 4-phenylbutyl trifluoromethanesulfonate

4-phenylbutyl trifluoromethanesulfonate (PubChem CID 23284295) has the molecular formula C11H13F3O3S and a molecular weight of 282.28 g/mol. Its IUPAC name is 4-phenylbutyl trifluoromethanesulfonate.

Molecular Properties

Compound Name4-phenylbutyl trifluoromethanesulfonate
PubChem CID23284295
Molecular FormulaC11H13F3O3S
Molecular Weight282.28 g/mol
Exact Mass282.05
IUPAC Name4-phenylbutyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H13F3O3S/c12-11(13,14)18(15,16)17-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyLUAQOEJUXRZDGR-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-phenylbutyl trifluoromethanesulfonate?
The IUPAC name of 4-phenylbutyl trifluoromethanesulfonate (CID 23284295) is 4-phenylbutyl trifluoromethanesulfonate.
What is the SMILES notation for 4-phenylbutyl trifluoromethanesulfonate?
The canonical SMILES for 4-phenylbutyl trifluoromethanesulfonate is O=S(=O)(OCCCCc1ccccc1)C(F)(F)F.
What is the InChIKey of 4-phenylbutyl trifluoromethanesulfonate?
The InChIKey is LUAQOEJUXRZDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O3S/c12-11(13,14)18(15,16)17-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 4-phenylbutyl trifluoromethanesulfonate?
4-phenylbutyl trifluoromethanesulfonate has a molecular weight of 282.28 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl trifluoromethanesulfonate is sourced from PubChem (CID 23284295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).