(2-benzoyl-4-chlorophenyl) trifluoromethanesulfonate

C14H8ClF3O4S — CID 11079038

IUPAC(2-benzoyl-4-chlorophenyl) trifluoromethanesulfonate
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H8ClF3O4S/c15-10-6-7-12(22-23(20,21)14(16,17)18)11(8-10)13(19)9-4-2-1-3-5-9/h1-8H
InChIKeyAAWZZWHJMDCACL-UHFFFAOYSA-N
MW364.73 g/mol
LogP3.80
Rot. Bonds4

About (2-benzoyl-4-chlorophenyl) trifluoromethanesulfonate

(2-benzoyl-4-chlorophenyl) trifluoromethanesulfonate (PubChem CID 11079038) has the molecular formula C14H8ClF3O4S and a molecular weight of 364.73 g/mol. Its IUPAC name is (2-benzoyl-4-chlorophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-benzoyl-4-chlorophenyl) trifluoromethanesulfonate
PubChem CID11079038
Molecular FormulaC14H8ClF3O4S
Molecular Weight364.73 g/mol
Exact Mass363.98
IUPAC Name(2-benzoyl-4-chlorophenyl) trifluoromethanesulfonate
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H8ClF3O4S/c15-10-6-7-12(22-23(20,21)14(16,17)18)11(8-10)13(19)9-4-2-1-3-5-9/h1-8H
InChIKeyAAWZZWHJMDCACL-UHFFFAOYSA-N
XLogP3.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.73
LogP ≤ 53.80
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-benzoyl-4-chlorophenyl) trifluoromethanesulfonate?
The IUPAC name of (2-benzoyl-4-chlorophenyl) trifluoromethanesulfonate (CID 11079038) is (2-benzoyl-4-chlorophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-benzoyl-4-chlorophenyl) trifluoromethanesulfonate?
The canonical SMILES for (2-benzoyl-4-chlorophenyl) trifluoromethanesulfonate is O=C(c1ccccc1)c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-benzoyl-4-chlorophenyl) trifluoromethanesulfonate?
The InChIKey is AAWZZWHJMDCACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3O4S/c15-10-6-7-12(22-23(20,21)14(16,17)18)11(8-10)13(19)9-4-2-1-3-5-9/h1-8H.
What are the key properties of (2-benzoyl-4-chlorophenyl) trifluoromethanesulfonate?
(2-benzoyl-4-chlorophenyl) trifluoromethanesulfonate has a molecular weight of 364.73 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyl-4-chlorophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 11079038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).