methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate

C15H11F3O5S — CID 87553896

IUPACmethyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C15H11F3O5S/c1-22-14(19)13-11(10-6-3-2-4-7-10)8-5-9-12(13)23-24(20,21)15(16,17)18/h2-9H,1H3
InChIKeyDDPJUXPUEXUPFF-UHFFFAOYSA-N
MW360.31 g/mol
LogP3.37
Rot. Bonds4

About methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate

methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 87553896) has the molecular formula C15H11F3O5S and a molecular weight of 360.31 g/mol. Its IUPAC name is methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
PubChem CID87553896
Molecular FormulaC15H11F3O5S
Molecular Weight360.31 g/mol
Exact Mass360.03
IUPAC Namemethyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1c(OS(=O)(=O)C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C15H11F3O5S/c1-22-14(19)13-11(10-6-3-2-4-7-10)8-5-9-12(13)23-24(20,21)15(16,17)18/h2-9H,1H3
InChIKeyDDPJUXPUEXUPFF-UHFFFAOYSA-N
XLogP3.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 53.37
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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Related Compounds

(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504
[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
methyl 2-bromo-6-phenylbenzoate
CID 13352656
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
4-phenyl-3-(trifluoromethylsulfonyloxy)benzoic acid
CID 91609871
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 22241348
(2,3-dicarbamoylphenyl) trifluoromethanesulfonate
CID 154454631
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
methyl 4-phenyl-7-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 19027169
methyl 3-(trifluoromethylsulfonyloxy)pyridine-4-carboxylate
CID 139986316
(4-tert-butyl-2-phenylphenyl) trifluoromethanesulfonate
CID 172878022

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate (CID 87553896) is methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1c(OS(=O)(=O)C(F)(F)F)cccc1-c1ccccc1.
What is the InChIKey of methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is DDPJUXPUEXUPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O5S/c1-22-14(19)13-11(10-6-3-2-4-7-10)8-5-9-12(13)23-24(20,21)15(16,17)18/h2-9H,1H3.
What are the key properties of methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate?
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 360.31 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 87553896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).