methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate

C10H9F3O5S — CID 10542066

IUPACmethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate
SMILESCOC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O5S/c1-17-9(14)6-7-2-4-8(5-3-7)18-19(15,16)10(11,12)13/h2-5H,6H2,1H3
InChIKeyVCTILVYWXPEVHY-UHFFFAOYSA-N
MW298.24 g/mol
LogP1.63
Rot. Bonds4

About methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate

methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate (PubChem CID 10542066) has the molecular formula C10H9F3O5S and a molecular weight of 298.24 g/mol. Its IUPAC name is methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate
PubChem CID10542066
Molecular FormulaC10H9F3O5S
Molecular Weight298.24 g/mol
Exact Mass298.01
IUPAC Namemethyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate
SMILESCOC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3O5S/c1-17-9(14)6-7-2-4-8(5-3-7)18-19(15,16)10(11,12)13/h2-5H,6H2,1H3
InChIKeyVCTILVYWXPEVHY-UHFFFAOYSA-N
XLogP1.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 51.63
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'}

Analyze methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate?
The IUPAC name of methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate (CID 10542066) is methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate is COC(=O)Cc1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate?
The InChIKey is VCTILVYWXPEVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O5S/c1-17-9(14)6-7-2-4-8(5-3-7)18-19(15,16)10(11,12)13/h2-5H,6H2,1H3.
What are the key properties of methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate?
methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate has a molecular weight of 298.24 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate is sourced from PubChem (CID 10542066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).