methyl acetate;trifluoromethanesulfonic acid

C4H7F3O5S — CID 159718873

IUPACmethyl acetate;trifluoromethanesulfonic acid
SMILESCOC(C)=O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C3H6O2.CHF3O3S/c1-3(4)5-2;2-1(3,4)8(5,6)7/h1-2H3;(H,5,6,7)
InChIKeyMZTWADCLYUIHEB-UHFFFAOYSA-N
MW224.16 g/mol
LogP0.57
Rot. Bonds

About methyl acetate;trifluoromethanesulfonic acid

methyl acetate;trifluoromethanesulfonic acid (PubChem CID 159718873) has the molecular formula C4H7F3O5S and a molecular weight of 224.16 g/mol. Its IUPAC name is methyl acetate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namemethyl acetate;trifluoromethanesulfonic acid
PubChem CID159718873
Molecular FormulaC4H7F3O5S
Molecular Weight224.16 g/mol
Exact Mass224.00
IUPAC Namemethyl acetate;trifluoromethanesulfonic acid
SMILESCOC(C)=O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C3H6O2.CHF3O3S/c1-3(4)5-2;2-1(3,4)8(5,6)7/h1-2H3;(H,5,6,7)
InChIKeyMZTWADCLYUIHEB-UHFFFAOYSA-N
XLogP0.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.16
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl acetate;trifluoromethanesulfonic acid 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 acetate;trifluoromethanesulfonic acid?
The IUPAC name of methyl acetate;trifluoromethanesulfonic acid (CID 159718873) is methyl acetate;trifluoromethanesulfonic acid.
What is the SMILES notation for methyl acetate;trifluoromethanesulfonic acid?
The canonical SMILES for methyl acetate;trifluoromethanesulfonic acid is COC(C)=O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of methyl acetate;trifluoromethanesulfonic acid?
The InChIKey is MZTWADCLYUIHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.CHF3O3S/c1-3(4)5-2;2-1(3,4)8(5,6)7/h1-2H3;(H,5,6,7).
What are the key properties of methyl acetate;trifluoromethanesulfonic acid?
methyl acetate;trifluoromethanesulfonic acid has a molecular weight of 224.16 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;trifluoromethanesulfonic acid is sourced from PubChem (CID 159718873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).