(4-benzoylphenyl) trifluoromethanesulfonate

C14H9F3O4S — CID 5315060

IUPAC(4-benzoylphenyl) trifluoromethanesulfonate
SMILESO=C(c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H9F3O4S/c15-14(16,17)22(19,20)21-12-8-6-11(7-9-12)13(18)10-4-2-1-3-5-10/h1-9H
InChIKeyYWDULCIXFKMGHB-UHFFFAOYSA-N
MW330.28 g/mol
LogP3.15
Rot. Bonds4

About (4-benzoylphenyl) trifluoromethanesulfonate

(4-benzoylphenyl) trifluoromethanesulfonate (PubChem CID 5315060) has the molecular formula C14H9F3O4S and a molecular weight of 330.28 g/mol. Its IUPAC name is (4-benzoylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-benzoylphenyl) trifluoromethanesulfonate
PubChem CID5315060
Molecular FormulaC14H9F3O4S
Molecular Weight330.28 g/mol
Exact Mass330.02
IUPAC Name(4-benzoylphenyl) trifluoromethanesulfonate
SMILESO=C(c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H9F3O4S/c15-14(16,17)22(19,20)21-12-8-6-11(7-9-12)13(18)10-4-2-1-3-5-10/h1-9H
InChIKeyYWDULCIXFKMGHB-UHFFFAOYSA-N
XLogP3.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 53.15
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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Related Compounds

4,4'-Dihydroxybenzophenone
CID 69150
4-Hydroxybenzophenone
CID 14347
Benzyl 4-hydroxyphenyl ketone
CID 75607
4-Fluoro-4'-hydroxybenzophenone
CID 117666
4-{4-[(Aminosulfonyl)oxy]benzoyl}phenyl sulfamate
CID 9885795
4,4'-Dihydroxybenzil
CID 458204
1-(4-Hydroxyphenyl)-2-phenylethane-1,2-dione
CID 142278
3-{4-[(Aminosulfonyl)oxy]benzoyl}phenyl sulfamate
CID 44306753
Sulfamic acid 4-benzoyl-phenyl ester
CID 9817055
4-Acetylphenyl Trifluoromethanesulfonate
CID 2769355
2-Propen-1-one, 3-(2,5-difluorophenyl)-1-(4-hydroxyphenyl)-, (E)-
CID 10515469
(2E)-3-(4-Fluorophenyl)-1-(4-hydroxyphenyl)-2-propen-1-one
CID 5728928

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-benzoylphenyl) trifluoromethanesulfonate (CID 5315060) is (4-benzoylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-benzoylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-benzoylphenyl) trifluoromethanesulfonate is O=C(c1ccccc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (4-benzoylphenyl) trifluoromethanesulfonate?
The InChIKey is YWDULCIXFKMGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O4S/c15-14(16,17)22(19,20)21-12-8-6-11(7-9-12)13(18)10-4-2-1-3-5-10/h1-9H.
What are the key properties of (4-benzoylphenyl) trifluoromethanesulfonate?
(4-benzoylphenyl) trifluoromethanesulfonate has a molecular weight of 330.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 5315060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).