benzyl 4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate

C18H17F3O5S — CID 14804498

IUPACbenzyl 4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate
SMILESO=C(OCc1ccccc1)C(CCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H17F3O5S/c19-18(20,21)27(23,24)26-16(12-11-14-7-3-1-4-8-14)17(22)25-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2
InChIKeyPRFDZYLJSQYZTJ-UHFFFAOYSA-N
MW402.39 g/mol
LogP3.60
Rot. Bonds8

About benzyl 4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate

benzyl 4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate (PubChem CID 14804498) has the molecular formula C18H17F3O5S and a molecular weight of 402.39 g/mol. Its IUPAC name is benzyl 4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate.

Molecular Properties

Compound Namebenzyl 4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate
PubChem CID14804498
Molecular FormulaC18H17F3O5S
Molecular Weight402.39 g/mol
Exact Mass402.07
IUPAC Namebenzyl 4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate
SMILESO=C(OCc1ccccc1)C(CCc1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H17F3O5S/c19-18(20,21)27(23,24)26-16(12-11-14-7-3-1-4-8-14)17(22)25-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2
InChIKeyPRFDZYLJSQYZTJ-UHFFFAOYSA-N
XLogP3.60
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.60
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 4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate?
The IUPAC name of benzyl 4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate (CID 14804498) is benzyl 4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate.
What is the SMILES notation for benzyl 4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate?
The canonical SMILES for benzyl 4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate is O=C(OCc1ccccc1)C(CCc1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of benzyl 4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate?
The InChIKey is PRFDZYLJSQYZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O5S/c19-18(20,21)27(23,24)26-16(12-11-14-7-3-1-4-8-14)17(22)25-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2.
What are the key properties of benzyl 4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate?
benzyl 4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate has a molecular weight of 402.39 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate is sourced from PubChem (CID 14804498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).