methyl 2-methyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate

C11H8F6O5S — CID 18780760

IUPACmethyl 2-methyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)cc1C
InChIInChI=1S/C11H8F6O5S/c1-5-3-8(22-23(19,20)11(15,16)17)7(10(12,13)14)4-6(5)9(18)21-2/h3-4H,1-2H3
InChIKeyXTLKPHMJELOCCK-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.03
Rot. Bonds3

About methyl 2-methyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate

methyl 2-methyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 18780760) has the molecular formula C11H8F6O5S and a molecular weight of 366.24 g/mol. Its IUPAC name is methyl 2-methyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID18780760
Molecular FormulaC11H8F6O5S
Molecular Weight366.24 g/mol
Exact Mass366.00
IUPAC Namemethyl 2-methyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)cc1C
InChIInChI=1S/C11H8F6O5S/c1-5-3-8(22-23(19,20)11(15,16)17)7(10(12,13)14)4-6(5)9(18)21-2/h3-4H,1-2H3
InChIKeyXTLKPHMJELOCCK-UHFFFAOYSA-N
XLogP3.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 2-methyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate (CID 18780760) is methyl 2-methyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 2-methyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 2-methyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1cc(C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)cc1C.
What is the InChIKey of methyl 2-methyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is XTLKPHMJELOCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O5S/c1-5-3-8(22-23(19,20)11(15,16)17)7(10(12,13)14)4-6(5)9(18)21-2/h3-4H,1-2H3.
What are the key properties of methyl 2-methyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate?
methyl 2-methyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 366.24 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-(trifluoromethyl)-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 18780760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).