benzyl 2-phenylmethoxy-4-(trifluoromethylsulfonyloxy)benzoate

C22H17F3O6S — CID 23090750

IUPACbenzyl 2-phenylmethoxy-4-(trifluoromethylsulfonyloxy)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1OCc1ccccc1
InChIInChI=1S/C22H17F3O6S/c23-22(24,25)32(27,28)31-18-11-12-19(21(26)30-15-17-9-5-2-6-10-17)20(13-18)29-14-16-7-3-1-4-8-16/h1-13H,14-15H2
InChIKeySYVDLKAVAPVTSX-UHFFFAOYSA-N
MW466.43 g/mol
LogP4.85
Rot. Bonds8

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

benzyl 2-phenylmethoxy-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 23090750) has the molecular formula C22H17F3O6S and a molecular weight of 466.43 g/mol. Its IUPAC name is benzyl 2-phenylmethoxy-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namebenzyl 2-phenylmethoxy-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID23090750
Molecular FormulaC22H17F3O6S
Molecular Weight466.43 g/mol
Exact Mass466.07
IUPAC Namebenzyl 2-phenylmethoxy-4-(trifluoromethylsulfonyloxy)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1OCc1ccccc1
InChIInChI=1S/C22H17F3O6S/c23-22(24,25)32(27,28)31-18-11-12-19(21(26)30-15-17-9-5-2-6-10-17)20(13-18)29-14-16-7-3-1-4-8-16/h1-13H,14-15H2
InChIKeySYVDLKAVAPVTSX-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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Related Compounds

CID 8395
CID 8395
CID 79730
CID 79730
CID 466269
CID 466269
CID 4303567
CID 4303567
CID 832495
CID 832495
CID 95935
CID 95935
CID 70702068
CID 70702068
CID 153387
CID 153387
CID 10493001
CID 10493001
CID 3745
CID 3745
CID 746449
CID 746449
CID 3423839
CID 3423839

Frequently Asked Questions

What is the IUPAC name of benzyl 2-phenylmethoxy-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of benzyl 2-phenylmethoxy-4-(trifluoromethylsulfonyloxy)benzoate (CID 23090750) is benzyl 2-phenylmethoxy-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for benzyl 2-phenylmethoxy-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for benzyl 2-phenylmethoxy-4-(trifluoromethylsulfonyloxy)benzoate is O=C(OCc1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1OCc1ccccc1.
What is the InChIKey of benzyl 2-phenylmethoxy-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is SYVDLKAVAPVTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O6S/c23-22(24,25)32(27,28)31-18-11-12-19(21(26)30-15-17-9-5-2-6-10-17)20(13-18)29-14-16-7-3-1-4-8-16/h1-13H,14-15H2.
What are the key properties of benzyl 2-phenylmethoxy-4-(trifluoromethylsulfonyloxy)benzoate?
benzyl 2-phenylmethoxy-4-(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 2-phenylmethoxy-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 23090750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).