(4-acetyl-3-phenylphenyl) trifluoromethanesulfonate

C15H11F3O4S — CID 102424273

IUPAC(4-acetyl-3-phenylphenyl) trifluoromethanesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1-c1ccccc1
InChIInChI=1S/C15H11F3O4S/c1-10(19)13-8-7-12(22-23(20,21)15(16,17)18)9-14(13)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyVOMFLBREWUKLPG-UHFFFAOYSA-N
MW344.31 g/mol
LogP3.78
Rot. Bonds4

About (4-acetyl-3-phenylphenyl) trifluoromethanesulfonate

(4-acetyl-3-phenylphenyl) trifluoromethanesulfonate (PubChem CID 102424273) has the molecular formula C15H11F3O4S and a molecular weight of 344.31 g/mol. Its IUPAC name is (4-acetyl-3-phenylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-acetyl-3-phenylphenyl) trifluoromethanesulfonate
PubChem CID102424273
Molecular FormulaC15H11F3O4S
Molecular Weight344.31 g/mol
Exact Mass344.03
IUPAC Name(4-acetyl-3-phenylphenyl) trifluoromethanesulfonate
SMILESCC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1-c1ccccc1
InChIInChI=1S/C15H11F3O4S/c1-10(19)13-8-7-12(22-23(20,21)15(16,17)18)9-14(13)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyVOMFLBREWUKLPG-UHFFFAOYSA-N
XLogP3.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.78
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

3-{4-[(Aminosulfonyl)oxy]benzoyl}phenyl sulfamate
CID 44306753
Sulfamic acid 4-benzoyl-phenyl ester
CID 9817055
4-Acetylphenyl Trifluoromethanesulfonate
CID 2769355
Sulfamic acid 4-phenylacetyl-phenyl ester
CID 44318828
4-Benzoylphenol trifluoromethanesulfonate
CID 5315060
4-[3-(4-Fluorophenyl)acryloyl]phenyl methanesulfonate
CID 6163648
4'-Hydroxy-2'-(trifluoromethyl)acetophenone
CID 2775108
Bis(4-acetylphenyl) methanedisulfonate
CID 2805661
(8-oxo-6,7-dihydro-5H-naphthalen-2-yl) sulfamate
CID 10800136
(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) sulfamate
CID 10847681
(5,8-Dioxonaphthalen-2-yl) 4-methylbenzenesulfonate
CID 164615170
(5,8-Dioxonaphthalen-2-yl) methanesulfonate
CID 164629170

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-3-phenylphenyl) trifluoromethanesulfonate?
The IUPAC name of (4-acetyl-3-phenylphenyl) trifluoromethanesulfonate (CID 102424273) is (4-acetyl-3-phenylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-acetyl-3-phenylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-acetyl-3-phenylphenyl) trifluoromethanesulfonate is CC(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1-c1ccccc1.
What is the InChIKey of (4-acetyl-3-phenylphenyl) trifluoromethanesulfonate?
The InChIKey is VOMFLBREWUKLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O4S/c1-10(19)13-8-7-12(22-23(20,21)15(16,17)18)9-14(13)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of (4-acetyl-3-phenylphenyl) trifluoromethanesulfonate?
(4-acetyl-3-phenylphenyl) trifluoromethanesulfonate has a molecular weight of 344.31 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-3-phenylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 102424273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).