methyl 4-(dimethylamino)-2-(trifluoromethylsulfonyloxy)benzoate

C11H12F3NO5S — CID 86593965

IUPACmethyl 4-(dimethylamino)-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(N(C)C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12F3NO5S/c1-15(2)7-4-5-8(10(16)19-3)9(6-7)20-21(17,18)11(12,13)14/h4-6H,1-3H3
InChIKeyZPDZFXVSPBHMCP-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.77
Rot. Bonds4

About methyl 4-(dimethylamino)-2-(trifluoromethylsulfonyloxy)benzoate

methyl 4-(dimethylamino)-2-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 86593965) has the molecular formula C11H12F3NO5S and a molecular weight of 327.28 g/mol. Its IUPAC name is methyl 4-(dimethylamino)-2-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(dimethylamino)-2-(trifluoromethylsulfonyloxy)benzoate
PubChem CID86593965
Molecular FormulaC11H12F3NO5S
Molecular Weight327.28 g/mol
Exact Mass327.04
IUPAC Namemethyl 4-(dimethylamino)-2-(trifluoromethylsulfonyloxy)benzoate
SMILESCOC(=O)c1ccc(N(C)C)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H12F3NO5S/c1-15(2)7-4-5-8(10(16)19-3)9(6-7)20-21(17,18)11(12,13)14/h4-6H,1-3H3
InChIKeyZPDZFXVSPBHMCP-UHFFFAOYSA-N
XLogP1.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.77
H-Bond Donors ≤ 50
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 4-(dimethylamino)-2-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of methyl 4-(dimethylamino)-2-(trifluoromethylsulfonyloxy)benzoate (CID 86593965) is methyl 4-(dimethylamino)-2-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for methyl 4-(dimethylamino)-2-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for methyl 4-(dimethylamino)-2-(trifluoromethylsulfonyloxy)benzoate is COC(=O)c1ccc(N(C)C)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 4-(dimethylamino)-2-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is ZPDZFXVSPBHMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO5S/c1-15(2)7-4-5-8(10(16)19-3)9(6-7)20-21(17,18)11(12,13)14/h4-6H,1-3H3.
What are the key properties of methyl 4-(dimethylamino)-2-(trifluoromethylsulfonyloxy)benzoate?
methyl 4-(dimethylamino)-2-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 327.28 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dimethylamino)-2-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 86593965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).