methyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate

C11H9F3O7S — CID 142962501

IUPACmethyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1c(O)cc(OS(=O)(=O)C(F)(F)F)c(C)c1C=O
InChIInChI=1S/C11H9F3O7S/c1-5-6(4-15)9(10(17)20-2)7(16)3-8(5)21-22(18,19)11(12,13)14/h3-4,16H,1-2H3
InChIKeyJJKCTJSINKNYSP-UHFFFAOYSA-N
MW342.25 g/mol
LogP1.53
Rot. Bonds4

About methyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate

methyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 142962501) has the molecular formula C11H9F3O7S and a molecular weight of 342.25 g/mol. Its IUPAC name is methyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID142962501
Molecular FormulaC11H9F3O7S
Molecular Weight342.25 g/mol
Exact Mass342.00
IUPAC Namemethyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1c(O)cc(OS(=O)(=O)C(F)(F)F)c(C)c1C=O
InChIInChI=1S/C11H9F3O7S/c1-5-6(4-15)9(10(17)20-2)7(16)3-8(5)21-22(18,19)11(12,13)14/h3-4,16H,1-2H3
InChIKeyJJKCTJSINKNYSP-UHFFFAOYSA-N
XLogP1.53
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3-dimethyl-6-prop-2-enoxy-4-(trifluoromethylsulfonyloxy)benzoate;methyl formate
CID 142968349
dimethyl 4,6-dimethoxy-2-(trifluoromethylsulfonyloxy)benzene-1,3-dicarboxylate
CID 11974867
methyl 3-formyl-2,6-dihydroxy-4-methoxybenzoate
CID 71332014
methyl 2-hydroxy-4-methylbenzoate;methyl 4-methyl-2-(trifluoromethylsulfonyloxy)benzoate
CID 162008092
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
(2,3-difluoro-4-formyl-5-methylphenyl) trifluoromethanesulfonate
CID 172684877
(3-ethyl-2-formyl-5-methylphenyl) trifluoromethanesulfonate;2-ethyl-6-hydroxy-4-methylbenzaldehyde
CID 159755252
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
(5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate
CID 101194455
methyl 2-fluoro-6-hydroxy-4-methylsulfonylbenzoate
CID 66887484
[4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate
CID 88935923
(5-formyl-2-methoxy-4-methylphenyl) trifluoromethanesulfonate
CID 101194457

Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate (CID 142962501) is methyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1c(O)cc(OS(=O)(=O)C(F)(F)F)c(C)c1C=O.
What is the InChIKey of methyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is JJKCTJSINKNYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O7S/c1-5-6(4-15)9(10(17)20-2)7(16)3-8(5)21-22(18,19)11(12,13)14/h3-4,16H,1-2H3.
What are the key properties of methyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate?
methyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 342.25 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-6-hydroxy-3-methyl-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 142962501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).