benzyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate

C22H17F3O6S — CID 22626156

IUPACbenzyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(OCc2ccccc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H17F3O6S/c23-22(24,25)32(27,28)31-20-13-18(29-14-16-7-3-1-4-8-16)11-12-19(20)21(26)30-15-17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKeyLYYJLPYDCCVAPZ-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.85
Rot. Bonds8

About benzyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate

benzyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 22626156) has the molecular formula C22H17F3O6S and a molecular weight of 466.43 g/mol. Its IUPAC name is benzyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namebenzyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
PubChem CID22626156
Molecular FormulaC22H17F3O6S
Molecular Weight466.43 g/mol
Exact Mass466.07
IUPAC Namebenzyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(OCc2ccccc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H17F3O6S/c23-22(24,25)32(27,28)31-20-13-18(29-14-16-7-3-1-4-8-16)11-12-19(20)21(26)30-15-17-9-5-2-6-10-17/h1-13H,14-15H2
InChIKeyLYYJLPYDCCVAPZ-UHFFFAOYSA-N
XLogP4.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of benzyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate (CID 22626156) is benzyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for benzyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for benzyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate is O=C(OCc1ccccc1)c1ccc(OCc2ccccc2)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of benzyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is LYYJLPYDCCVAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O6S/c23-22(24,25)32(27,28)31-20-13-18(29-14-16-7-3-1-4-8-16)11-12-19(20)21(26)30-15-17-9-5-2-6-10-17/h1-13H,14-15H2.
What are the key properties of benzyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate?
benzyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 466.43 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 22626156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).