[4-(trifluoromethylsulfonyl)phenyl] acetate

C9H7F3O4S — CID 67200435

IUPAC[4-(trifluoromethylsulfonyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H7F3O4S/c1-6(13)16-7-2-4-8(5-3-7)17(14,15)9(10,11)12/h2-5H,1H3
InChIKeyBGEOAJGTGTXLTD-UHFFFAOYSA-N
MW268.21 g/mol
LogP1.91
Rot. Bonds2

About [4-(trifluoromethylsulfonyl)phenyl] acetate

[4-(trifluoromethylsulfonyl)phenyl] acetate (PubChem CID 67200435) has the molecular formula C9H7F3O4S and a molecular weight of 268.21 g/mol. Its IUPAC name is [4-(trifluoromethylsulfonyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(trifluoromethylsulfonyl)phenyl] acetate
PubChem CID67200435
Molecular FormulaC9H7F3O4S
Molecular Weight268.21 g/mol
Exact Mass268.00
IUPAC Name[4-(trifluoromethylsulfonyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H7F3O4S/c1-6(13)16-7-2-4-8(5-3-7)17(14,15)9(10,11)12/h2-5H,1H3
InChIKeyBGEOAJGTGTXLTD-UHFFFAOYSA-N
XLogP1.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(trifluoromethylsulfonyl)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

Related Compounds

3-(4-Methoxybenzenesulfonyl)propanoic acid
CID 3238384
Sulfonyldi(4,1-phenylene) diacetate
CID 228533
2,2-Dimethyl-propionic acid 4-[4-(2,2-dimethyl-propionyloxy)-benzenesulfonyl]-phenyl ester
CID 14010416
Benzenesulfonyl chloride, 4-(1,1,2,2-tetrafluoroethoxy)-
CID 110411
4-Sulfophenol acetate
CID 19373831
(3R)-4,4-Difluoro-3-((4-methoxyphenyl)sulfonyl)butanoic acid
CID 16129580
(3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate
CID 24916934
1-[[[(Trifluoromethyl)sulfonyl]methyl]sulfonyl]-4-(trifluoromethoxy)benzene
CID 10547242
4-(Trifluoromethoxy)-1-[[1-[(trifluoromethyl)sulfonyl]ethyl]sulfonyl]benzene
CID 10548173
1-Methylsulfonyl-4-prop-2-enoxybenzene
CID 258441
4-(Trifluoromethylsulfonyl)anisole
CID 598639
Propanoic acid, 2-methyl-2-(4-((trifluoromethyl)sulfonyl)phenoxy)-, ethyl ester
CID 213319

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethylsulfonyl)phenyl] acetate?
The IUPAC name of [4-(trifluoromethylsulfonyl)phenyl] acetate (CID 67200435) is [4-(trifluoromethylsulfonyl)phenyl] acetate.
What is the SMILES notation for [4-(trifluoromethylsulfonyl)phenyl] acetate?
The canonical SMILES for [4-(trifluoromethylsulfonyl)phenyl] acetate is CC(=O)Oc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethylsulfonyl)phenyl] acetate?
The InChIKey is BGEOAJGTGTXLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O4S/c1-6(13)16-7-2-4-8(5-3-7)17(14,15)9(10,11)12/h2-5H,1H3.
What are the key properties of [4-(trifluoromethylsulfonyl)phenyl] acetate?
[4-(trifluoromethylsulfonyl)phenyl] acetate has a molecular weight of 268.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethylsulfonyl)phenyl] acetate is sourced from PubChem (CID 67200435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).