(2-acetyl-4-aminophenyl) trifluoromethanesulfonate

C9H8F3NO4S — CID 89134861

IUPAC(2-acetyl-4-aminophenyl) trifluoromethanesulfonate
SMILESCC(=O)c1cc(N)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8F3NO4S/c1-5(14)7-4-6(13)2-3-8(7)17-18(15,16)9(10,11)12/h2-4H,13H2,1H3
InChIKeyRVTWDQBHRKJHTA-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.70
Rot. Bonds3

About (2-acetyl-4-aminophenyl) trifluoromethanesulfonate

(2-acetyl-4-aminophenyl) trifluoromethanesulfonate (PubChem CID 89134861) has the molecular formula C9H8F3NO4S and a molecular weight of 283.23 g/mol. Its IUPAC name is (2-acetyl-4-aminophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-acetyl-4-aminophenyl) trifluoromethanesulfonate
PubChem CID89134861
Molecular FormulaC9H8F3NO4S
Molecular Weight283.23 g/mol
Exact Mass283.01
IUPAC Name(2-acetyl-4-aminophenyl) trifluoromethanesulfonate
SMILESCC(=O)c1cc(N)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8F3NO4S/c1-5(14)7-4-6(13)2-3-8(7)17-18(15,16)9(10,11)12/h2-4H,13H2,1H3
InChIKeyRVTWDQBHRKJHTA-UHFFFAOYSA-N
XLogP1.70
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (2-acetyl-4-aminophenyl) trifluoromethanesulfonate 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 (2-acetyl-4-aminophenyl) trifluoromethanesulfonate?
The IUPAC name of (2-acetyl-4-aminophenyl) trifluoromethanesulfonate (CID 89134861) is (2-acetyl-4-aminophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-acetyl-4-aminophenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-acetyl-4-aminophenyl) trifluoromethanesulfonate is CC(=O)c1cc(N)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-acetyl-4-aminophenyl) trifluoromethanesulfonate?
The InChIKey is RVTWDQBHRKJHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO4S/c1-5(14)7-4-6(13)2-3-8(7)17-18(15,16)9(10,11)12/h2-4H,13H2,1H3.
What are the key properties of (2-acetyl-4-aminophenyl) trifluoromethanesulfonate?
(2-acetyl-4-aminophenyl) trifluoromethanesulfonate has a molecular weight of 283.23 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4-aminophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 89134861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).