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

C10H7F3O3S — CID 91721063

IUPAC(2,2,2-trifluoroacetyl) 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C10H7F3O3S/c1-17-7-5-3-2-4-6(7)8(14)16-9(15)10(11,12)13/h2-5H,1H3
InChIKeyBCSVYCJEWVJMHL-UHFFFAOYSA-N
MW264.22 g/mol
LogP2.65
Rot. Bonds2

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

(2,2,2-trifluoroacetyl) 2-methylsulfanylbenzoate (PubChem CID 91721063) has the molecular formula C10H7F3O3S and a molecular weight of 264.22 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-methylsulfanylbenzoate
PubChem CID91721063
Molecular FormulaC10H7F3O3S
Molecular Weight264.22 g/mol
Exact Mass264.01
IUPAC Name(2,2,2-trifluoroacetyl) 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C10H7F3O3S/c1-17-7-5-3-2-4-6(7)8(14)16-9(15)10(11,12)13/h2-5H,1H3
InChIKeyBCSVYCJEWVJMHL-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'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-methylsulfanylbenzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-methylsulfanylbenzoate (CID 91721063) is (2,2,2-trifluoroacetyl) 2-methylsulfanylbenzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-methylsulfanylbenzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-methylsulfanylbenzoate?
The InChIKey is BCSVYCJEWVJMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3O3S/c1-17-7-5-3-2-4-6(7)8(14)16-9(15)10(11,12)13/h2-5H,1H3.
What are the key properties of (2,2,2-trifluoroacetyl) 2-methylsulfanylbenzoate?
(2,2,2-trifluoroacetyl) 2-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) 2-methylsulfanylbenzoate is sourced from PubChem (CID 91721063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).