benzyl (2R)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyloxy)propanoate

C17H14F4O5S — CID 59038114

IUPACbenzyl (2R)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyloxy)propanoate
SMILESO=C(OCc1ccccc1)[C@@H](Cc1ccc(F)cc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H14F4O5S/c18-14-8-6-12(7-9-14)10-15(26-27(23,24)17(19,20)21)16(22)25-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2/t15-/m1/s1
InChIKeyIKZFDVYAOWKFJX-OAHLLOKOSA-N
MW406.35 g/mol
LogP3.35
Rot. Bonds7

About benzyl (2R)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyloxy)propanoate

benzyl (2R)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyloxy)propanoate (PubChem CID 59038114) has the molecular formula C17H14F4O5S and a molecular weight of 406.35 g/mol. Its IUPAC name is benzyl (2R)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyloxy)propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyloxy)propanoate
PubChem CID59038114
Molecular FormulaC17H14F4O5S
Molecular Weight406.35 g/mol
Exact Mass406.05
IUPAC Namebenzyl (2R)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyloxy)propanoate
SMILESO=C(OCc1ccccc1)[C@@H](Cc1ccc(F)cc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C17H14F4O5S/c18-14-8-6-12(7-9-14)10-15(26-27(23,24)17(19,20)21)16(22)25-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2/t15-/m1/s1
InChIKeyIKZFDVYAOWKFJX-OAHLLOKOSA-N
XLogP3.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 53.35
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 (2R)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyloxy)propanoate?
The IUPAC name of benzyl (2R)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyloxy)propanoate (CID 59038114) is benzyl (2R)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyloxy)propanoate.
What is the SMILES notation for benzyl (2R)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyloxy)propanoate?
The canonical SMILES for benzyl (2R)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyloxy)propanoate is O=C(OCc1ccccc1)[C@@H](Cc1ccc(F)cc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of benzyl (2R)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyloxy)propanoate?
The InChIKey is IKZFDVYAOWKFJX-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H14F4O5S/c18-14-8-6-12(7-9-14)10-15(26-27(23,24)17(19,20)21)16(22)25-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2/t15-/m1/s1.
What are the key properties of benzyl (2R)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyloxy)propanoate?
benzyl (2R)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyloxy)propanoate has a molecular weight of 406.35 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-(4-fluorophenyl)-2-(trifluoromethylsulfonyloxy)propanoate is sourced from PubChem (CID 59038114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).