methyl 5-acetamido-2-(trifluoromethylsulfonyloxy)benzoate

C11H10F3NO6S — CID 102193717

IUPACmethyl 5-acetamido-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1cc(NC(C)=O)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H10F3NO6S/c1-6(16)15-7-3-4-9(8(5-7)10(17)20-2)21-22(18,19)11(12,13)14/h3-5H,1-2H3,(H,15,16)
InChIKeyLTVLSBXJFZNQKE-UHFFFAOYSA-N
MW341.26 g/mol
LogP1.66
Rot. Bonds4

About methyl 5-acetamido-2-(trifluoromethylsulfonyloxy)benzoate

methyl 5-acetamido-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 102193717) has the molecular formula C11H10F3NO6S and a molecular weight of 341.26 g/mol. Its IUPAC name is methyl 5-acetamido-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 5-acetamido-2-(trifluoromethylsulfonyloxy)benzoate
PubChem CID102193717
Molecular FormulaC11H10F3NO6S
Molecular Weight341.26 g/mol
Exact Mass341.02
IUPAC Namemethyl 5-acetamido-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1cc(NC(C)=O)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H10F3NO6S/c1-6(16)15-7-3-4-9(8(5-7)10(17)20-2)21-22(18,19)11(12,13)14/h3-5H,1-2H3,(H,15,16)
InChIKeyLTVLSBXJFZNQKE-UHFFFAOYSA-N
XLogP1.66
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetamido-2-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 5-acetamido-2-(trifluoromethylsulfonyloxy)benzoate (CID 102193717) is methyl 5-acetamido-2-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 5-acetamido-2-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 5-acetamido-2-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1cc(NC(C)=O)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 5-acetamido-2-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is LTVLSBXJFZNQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO6S/c1-6(16)15-7-3-4-9(8(5-7)10(17)20-2)21-22(18,19)11(12,13)14/h3-5H,1-2H3,(H,15,16).
What are the key properties of methyl 5-acetamido-2-(trifluoromethylsulfonyloxy)benzoate?
methyl 5-acetamido-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 341.26 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetamido-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 102193717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).