benzyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate

C16H13F3O5S — CID 87854396

IUPACbenzyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
SMILESO=C(OCc1ccccc1)C(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H13F3O5S/c17-16(18,19)25(21,22)24-14(13-9-5-2-6-10-13)15(20)23-11-12-7-3-1-4-8-12/h1-10,14H,11H2
InChIKeyGLVRCRBEAFARDL-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.34
Rot. Bonds6

About benzyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate

benzyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate (PubChem CID 87854396) has the molecular formula C16H13F3O5S and a molecular weight of 374.34 g/mol. Its IUPAC name is benzyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate.

Molecular Properties

Compound Namebenzyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
PubChem CID87854396
Molecular FormulaC16H13F3O5S
Molecular Weight374.34 g/mol
Exact Mass374.04
IUPAC Namebenzyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate
SMILESO=C(OCc1ccccc1)C(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H13F3O5S/c17-16(18,19)25(21,22)24-14(13-9-5-2-6-10-13)15(20)23-11-12-7-3-1-4-8-12/h1-10,14H,11H2
InChIKeyGLVRCRBEAFARDL-UHFFFAOYSA-N
XLogP3.34
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.34
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 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate?
The IUPAC name of benzyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate (CID 87854396) is benzyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate.
What is the SMILES notation for benzyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate?
The canonical SMILES for benzyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate is O=C(OCc1ccccc1)C(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of benzyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate?
The InChIKey is GLVRCRBEAFARDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O5S/c17-16(18,19)25(21,22)24-14(13-9-5-2-6-10-13)15(20)23-11-12-7-3-1-4-8-12/h1-10,14H,11H2.
What are the key properties of benzyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate?
benzyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate has a molecular weight of 374.34 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-phenyl-2-(trifluoromethylsulfonyloxy)acetate is sourced from PubChem (CID 87854396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).