2-phenylethyl trifluoromethanesulfonate

C9H9F3O3S — CID 11149470

IUPAC2-phenylethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H9F3O3S/c10-9(11,12)16(13,14)15-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyBNOIUNDSTOGQJB-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.10
Rot. Bonds4

About 2-phenylethyl trifluoromethanesulfonate

2-phenylethyl trifluoromethanesulfonate (PubChem CID 11149470) has the molecular formula C9H9F3O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is 2-phenylethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-phenylethyl trifluoromethanesulfonate
PubChem CID11149470
Molecular FormulaC9H9F3O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Name2-phenylethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H9F3O3S/c10-9(11,12)16(13,14)15-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyBNOIUNDSTOGQJB-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.10
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-phenylethyl trifluoromethanesulfonate?
The IUPAC name of 2-phenylethyl trifluoromethanesulfonate (CID 11149470) is 2-phenylethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-phenylethyl trifluoromethanesulfonate?
The canonical SMILES for 2-phenylethyl trifluoromethanesulfonate is O=S(=O)(OCCc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-phenylethyl trifluoromethanesulfonate?
The InChIKey is BNOIUNDSTOGQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3S/c10-9(11,12)16(13,14)15-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2-phenylethyl trifluoromethanesulfonate?
2-phenylethyl trifluoromethanesulfonate has a molecular weight of 254.23 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl trifluoromethanesulfonate is sourced from PubChem (CID 11149470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).