(2,2,2-trifluoroacetyl) 3-methylsulfanylbenzoate

C10H7F3O3S — CID 91721093

IUPAC(2,2,2-trifluoroacetyl) 3-methylsulfanylbenzoate
SMILESCSc1cccc(C(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H7F3O3S/c1-17-7-4-2-3-6(5-7)8(14)16-9(15)10(11,12)13/h2-5H,1H3
InChIKeyYMQQYCKKZMRIFR-UHFFFAOYSA-N
MW264.22 g/mol
LogP2.65
Rot. Bonds2

About (2,2,2-trifluoroacetyl) 3-methylsulfanylbenzoate

(2,2,2-trifluoroacetyl) 3-methylsulfanylbenzoate (PubChem CID 91721093) has the molecular formula C10H7F3O3S and a molecular weight of 264.22 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-methylsulfanylbenzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-methylsulfanylbenzoate
PubChem CID91721093
Molecular FormulaC10H7F3O3S
Molecular Weight264.22 g/mol
Exact Mass264.01
IUPAC Name(2,2,2-trifluoroacetyl) 3-methylsulfanylbenzoate
SMILESCSc1cccc(C(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H7F3O3S/c1-17-7-4-2-3-6(5-7)8(14)16-9(15)10(11,12)13/h2-5H,1H3
InChIKeyYMQQYCKKZMRIFR-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) 3-methylsulfanylbenzoate 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 (2,2,2-trifluoroacetyl) 3-methylsulfanylbenzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-methylsulfanylbenzoate (CID 91721093) is (2,2,2-trifluoroacetyl) 3-methylsulfanylbenzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-methylsulfanylbenzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-methylsulfanylbenzoate is CSc1cccc(C(=O)OC(=O)C(F)(F)F)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-methylsulfanylbenzoate?
The InChIKey is YMQQYCKKZMRIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O3S/c1-17-7-4-2-3-6(5-7)8(14)16-9(15)10(11,12)13/h2-5H,1H3.
What are the key properties of (2,2,2-trifluoroacetyl) 3-methylsulfanylbenzoate?
(2,2,2-trifluoroacetyl) 3-methylsulfanylbenzoate has a molecular weight of 264.22 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-methylsulfanylbenzoate is sourced from PubChem (CID 91721093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).