benzyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]acetate

C16H13F3O5S — CID 59820266

IUPACbenzyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]acetate
SMILESO=C(Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C16H13F3O5S/c17-16(18,19)25(21,22)24-14-8-4-7-13(9-14)10-15(20)23-11-12-5-2-1-3-6-12/h1-9H,10-11H2
InChIKeyPDWLTYAXDQJPBF-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.20
Rot. Bonds6

About benzyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]acetate

benzyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]acetate (PubChem CID 59820266) has the molecular formula C16H13F3O5S and a molecular weight of 374.34 g/mol. Its IUPAC name is benzyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]acetate
PubChem CID59820266
Molecular FormulaC16H13F3O5S
Molecular Weight374.34 g/mol
Exact Mass374.04
IUPAC Namebenzyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]acetate
SMILESO=C(Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)OCc1ccccc1
InChIInChI=1S/C16H13F3O5S/c17-16(18,19)25(21,22)24-14-8-4-7-13(9-14)10-15(20)23-11-12-5-2-1-3-6-12/h1-9H,10-11H2
InChIKeyPDWLTYAXDQJPBF-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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'}

Analyze benzyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Nonafluorobutylsulfonyloxy)benzoic acid ethyl ester
CID 10789614
Ethyl 2-fluoro-2-(3-methoxyphenyl)acetate
CID 79367159
Benzoic acid, 4-[[(trifluoromethyl)sulfonyl]oxy]-, ethyl ester
CID 11120057
Ethyl Difluoro-(3-methoxyphenyl)acetate
CID 39058305
Cyclohexyl 4-(trifluoromethylsulfonyloxy)benzoate
CID 44518389
Ethyl 3-(trifluoromethylsulfonyloxy)benzoate
CID 46210409
4-(Trifluoromethylsulfonyloxy)benzoic acid butyl ester
CID 101959814
Ethyl 2-benzoyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)benzoate
CID 134998154
Ethyl 1-[[2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate
CID 138978518
Ethyl 1-[[4-methyl-2-(trifluoromethylsulfonyloxy)phenyl]methyl]cyclohexa-2,5-diene-1-carboxylate
CID 138978719
Ethyl 3,3-difluoro-2-(3-methoxyphenyl)prop-2-enoate
CID 177852421
Benzyl 2-(3-methoxyphenyl)acetate
CID 71663717

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]acetate?
The IUPAC name of benzyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]acetate (CID 59820266) is benzyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]acetate.
What is the SMILES notation for benzyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]acetate?
The canonical SMILES for benzyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]acetate is O=C(Cc1cccc(OS(=O)(=O)C(F)(F)F)c1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]acetate?
The InChIKey is PDWLTYAXDQJPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O5S/c17-16(18,19)25(21,22)24-14-8-4-7-13(9-14)10-15(20)23-11-12-5-2-1-3-6-12/h1-9H,10-11H2.
What are the key properties of benzyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]acetate?
benzyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]acetate has a molecular weight of 374.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(trifluoromethylsulfonyloxy)phenyl]acetate is sourced from PubChem (CID 59820266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).