(4-acetyl-3-methylphenyl) trifluoromethanesulfonate

C10H9F3O4S — CID 11482935

IUPAC(4-acetyl-3-methylphenyl) trifluoromethanesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1C
InChIInChI=1S/C10H9F3O4S/c1-6-5-8(3-4-9(6)7(2)14)17-18(15,16)10(11,12)13/h3-5H,1-2H3
InChIKeyMUWRTYJKLDGPJT-UHFFFAOYSA-N
MW282.24 g/mol
LogP2.43
Rot. Bonds3

About (4-acetyl-3-methylphenyl) trifluoromethanesulfonate

(4-acetyl-3-methylphenyl) trifluoromethanesulfonate (PubChem CID 11482935) has the molecular formula C10H9F3O4S and a molecular weight of 282.24 g/mol. Its IUPAC name is (4-acetyl-3-methylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-acetyl-3-methylphenyl) trifluoromethanesulfonate
PubChem CID11482935
Molecular FormulaC10H9F3O4S
Molecular Weight282.24 g/mol
Exact Mass282.02
IUPAC Name(4-acetyl-3-methylphenyl) trifluoromethanesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1C
InChIInChI=1S/C10H9F3O4S/c1-6-5-8(3-4-9(6)7(2)14)17-18(15,16)10(11,12)13/h3-5H,1-2H3
InChIKeyMUWRTYJKLDGPJT-UHFFFAOYSA-N
XLogP2.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetyl-3-methylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-acetyl-3-methylphenyl) trifluoromethanesulfonate (CID 11482935) is (4-acetyl-3-methylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-acetyl-3-methylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-acetyl-3-methylphenyl) trifluoromethanesulfonate is CC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1C.
What is the InChIKey of (4-acetyl-3-methylphenyl) trifluoromethanesulfonate?
The InChIKey is MUWRTYJKLDGPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O4S/c1-6-5-8(3-4-9(6)7(2)14)17-18(15,16)10(11,12)13/h3-5H,1-2H3.
What are the key properties of (4-acetyl-3-methylphenyl) trifluoromethanesulfonate?
(4-acetyl-3-methylphenyl) trifluoromethanesulfonate has a molecular weight of 282.24 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-3-methylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 11482935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).