benzyl 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate

C17H15F3O5S — CID 14523454

IUPACbenzyl 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
SMILESO=C(OCc1ccccc1)C(Cc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H15F3O5S/c18-17(19,20)26(22,23)25-15(11-13-7-3-1-4-8-13)16(21)24-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2
InChIKeyRJIBURFNTHLWJT-UHFFFAOYSA-N
MW388.36 g/mol
LogP3.21
Rot. Bonds7

About benzyl 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate

benzyl 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate (PubChem CID 14523454) has the molecular formula C17H15F3O5S and a molecular weight of 388.36 g/mol. Its IUPAC name is benzyl 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate.

Molecular Properties

Compound Namebenzyl 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
PubChem CID14523454
Molecular FormulaC17H15F3O5S
Molecular Weight388.36 g/mol
Exact Mass388.06
IUPAC Namebenzyl 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate
SMILESO=C(OCc1ccccc1)C(Cc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H15F3O5S/c18-17(19,20)26(22,23)25-15(11-13-7-3-1-4-8-13)16(21)24-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2
InChIKeyRJIBURFNTHLWJT-UHFFFAOYSA-N
XLogP3.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 benzyl 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate?
The IUPAC name of benzyl 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate (CID 14523454) is benzyl 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate.
What is the SMILES notation for benzyl 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate?
The canonical SMILES for benzyl 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate is O=C(OCc1ccccc1)C(Cc1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of benzyl 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate?
The InChIKey is RJIBURFNTHLWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O5S/c18-17(19,20)26(22,23)25-15(11-13-7-3-1-4-8-13)16(21)24-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2.
What are the key properties of benzyl 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate?
benzyl 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate has a molecular weight of 388.36 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-phenyl-2-(trifluoromethylsulfonyloxy)propanoate is sourced from PubChem (CID 14523454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).