[(2R)-1,1,1-trifluoro-3-oxo-3-phenylsulfanylpropan-2-yl] acetate

C11H9F3O3S — CID 139892138

IUPAC[(2R)-1,1,1-trifluoro-3-oxo-3-phenylsulfanylpropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F3O3S/c1-7(15)17-9(11(12,13)14)10(16)18-8-5-3-2-4-6-8/h2-6,9H,1H3/t9-/m0/s1
InChIKeyAHBBSECNSTXFIH-VIFPVBQESA-N
MW278.25 g/mol
LogP2.80
Rot. Bonds3

About [(2R)-1,1,1-trifluoro-3-oxo-3-phenylsulfanylpropan-2-yl] acetate

[(2R)-1,1,1-trifluoro-3-oxo-3-phenylsulfanylpropan-2-yl] acetate (PubChem CID 139892138) has the molecular formula C11H9F3O3S and a molecular weight of 278.25 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-oxo-3-phenylsulfanylpropan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-oxo-3-phenylsulfanylpropan-2-yl] acetate
PubChem CID139892138
Molecular FormulaC11H9F3O3S
Molecular Weight278.25 g/mol
Exact Mass278.02
IUPAC Name[(2R)-1,1,1-trifluoro-3-oxo-3-phenylsulfanylpropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C(=O)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F3O3S/c1-7(15)17-9(11(12,13)14)10(16)18-8-5-3-2-4-6-8/h2-6,9H,1H3/t9-/m0/s1
InChIKeyAHBBSECNSTXFIH-VIFPVBQESA-N
XLogP2.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-oxo-3-phenylsulfanylpropan-2-yl] acetate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-oxo-3-phenylsulfanylpropan-2-yl] acetate (CID 139892138) is [(2R)-1,1,1-trifluoro-3-oxo-3-phenylsulfanylpropan-2-yl] acetate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-oxo-3-phenylsulfanylpropan-2-yl] acetate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-oxo-3-phenylsulfanylpropan-2-yl] acetate is CC(=O)O[C@@H](C(=O)Sc1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-oxo-3-phenylsulfanylpropan-2-yl] acetate?
The InChIKey is AHBBSECNSTXFIH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H9F3O3S/c1-7(15)17-9(11(12,13)14)10(16)18-8-5-3-2-4-6-8/h2-6,9H,1H3/t9-/m0/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-oxo-3-phenylsulfanylpropan-2-yl] acetate?
[(2R)-1,1,1-trifluoro-3-oxo-3-phenylsulfanylpropan-2-yl] acetate has a molecular weight of 278.25 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-oxo-3-phenylsulfanylpropan-2-yl] acetate is sourced from PubChem (CID 139892138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).