(2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate

C9H5F5O4S — CID 166482398

IUPAC(2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate
SMILESCC(=O)c1cc(F)cc(F)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H5F5O4S/c1-4(15)6-2-5(10)3-7(11)8(6)18-19(16,17)9(12,13)14/h2-3H,1H3
InChIKeyBQKPPCVBIWTYNO-UHFFFAOYSA-N
MW304.19 g/mol
LogP2.40
Rot. Bonds3

About (2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate

(2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate (PubChem CID 166482398) has the molecular formula C9H5F5O4S and a molecular weight of 304.19 g/mol. Its IUPAC name is (2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate
PubChem CID166482398
Molecular FormulaC9H5F5O4S
Molecular Weight304.19 g/mol
Exact Mass303.98
IUPAC Name(2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate
SMILESCC(=O)c1cc(F)cc(F)c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H5F5O4S/c1-4(15)6-2-5(10)3-7(11)8(6)18-19(16,17)9(12,13)14/h2-3H,1H3
InChIKeyBQKPPCVBIWTYNO-UHFFFAOYSA-N
XLogP2.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 52.40
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 (2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate?
The IUPAC name of (2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate (CID 166482398) is (2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate is CC(=O)c1cc(F)cc(F)c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate?
The InChIKey is BQKPPCVBIWTYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F5O4S/c1-4(15)6-2-5(10)3-7(11)8(6)18-19(16,17)9(12,13)14/h2-3H,1H3.
What are the key properties of (2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate?
(2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate has a molecular weight of 304.19 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4,6-difluorophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 166482398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).