3-phenylpropyl trifluoromethanesulfonate

C10H11F3O3S — CID 13452363

IUPAC3-phenylpropyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H11F3O3S/c11-10(12,13)17(14,15)16-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyCPQZORMXOSYPQA-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.49
Rot. Bonds5

About 3-phenylpropyl trifluoromethanesulfonate

3-phenylpropyl trifluoromethanesulfonate (PubChem CID 13452363) has the molecular formula C10H11F3O3S and a molecular weight of 268.26 g/mol. Its IUPAC name is 3-phenylpropyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-phenylpropyl trifluoromethanesulfonate
PubChem CID13452363
Molecular FormulaC10H11F3O3S
Molecular Weight268.26 g/mol
Exact Mass268.04
IUPAC Name3-phenylpropyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H11F3O3S/c11-10(12,13)17(14,15)16-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyCPQZORMXOSYPQA-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.49
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 3-phenylpropyl trifluoromethanesulfonate?
The IUPAC name of 3-phenylpropyl trifluoromethanesulfonate (CID 13452363) is 3-phenylpropyl trifluoromethanesulfonate.
What is the SMILES notation for 3-phenylpropyl trifluoromethanesulfonate?
The canonical SMILES for 3-phenylpropyl trifluoromethanesulfonate is O=S(=O)(OCCCc1ccccc1)C(F)(F)F.
What is the InChIKey of 3-phenylpropyl trifluoromethanesulfonate?
The InChIKey is CPQZORMXOSYPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O3S/c11-10(12,13)17(14,15)16-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 3-phenylpropyl trifluoromethanesulfonate?
3-phenylpropyl trifluoromethanesulfonate has a molecular weight of 268.26 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl trifluoromethanesulfonate is sourced from PubChem (CID 13452363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).