(4-acetylphenyl) trifluoromethanesulfonate

C9H7F3O4S — CID 2769355

IUPAC(4-acetylphenyl) trifluoromethanesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H7F3O4S/c1-6(13)7-2-4-8(5-3-7)16-17(14,15)9(10,11)12/h2-5H,1H3
InChIKeyRUMMIUOXQGFCEP-UHFFFAOYSA-N
MW268.21 g/mol
LogP2.12
Rot. Bonds3

About (4-acetylphenyl) trifluoromethanesulfonate

(4-acetylphenyl) trifluoromethanesulfonate (PubChem CID 2769355) has the molecular formula C9H7F3O4S and a molecular weight of 268.21 g/mol. Its IUPAC name is (4-acetylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-acetylphenyl) trifluoromethanesulfonate
PubChem CID2769355
Molecular FormulaC9H7F3O4S
Molecular Weight268.21 g/mol
Exact Mass268.00
IUPAC Name(4-acetylphenyl) trifluoromethanesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C9H7F3O4S/c1-6(13)7-2-4-8(5-3-7)16-17(14,15)9(10,11)12/h2-5H,1H3
InChIKeyRUMMIUOXQGFCEP-UHFFFAOYSA-N
XLogP2.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 52.12
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-acetylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-acetylphenyl) trifluoromethanesulfonate (CID 2769355) is (4-acetylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-acetylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-acetylphenyl) trifluoromethanesulfonate is CC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-acetylphenyl) trifluoromethanesulfonate?
The InChIKey is RUMMIUOXQGFCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O4S/c1-6(13)7-2-4-8(5-3-7)16-17(14,15)9(10,11)12/h2-5H,1H3.
What are the key properties of (4-acetylphenyl) trifluoromethanesulfonate?
(4-acetylphenyl) trifluoromethanesulfonate has a molecular weight of 268.21 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 2769355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).