2-phenyl-4-(trifluoromethylsulfonyl)-4H-chromen-3-one

C16H11F3O4S — CID 67424071

IUPAC2-phenyl-4-(trifluoromethylsulfonyl)-4H-chromen-3-one
SMILESO=C1C(c2ccccc2)Oc2ccccc2C1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H11F3O4S/c17-16(18,19)24(21,22)15-11-8-4-5-9-12(11)23-14(13(15)20)10-6-2-1-3-7-10/h1-9,14-15H
InChIKeyQZYUQWFUDQKEGA-UHFFFAOYSA-N
MW356.32 g/mol
LogP3.37
Rot. Bonds2

About 2-phenyl-4-(trifluoromethylsulfonyl)-4H-chromen-3-one

2-phenyl-4-(trifluoromethylsulfonyl)-4H-chromen-3-one (PubChem CID 67424071) has the molecular formula C16H11F3O4S and a molecular weight of 356.32 g/mol. Its IUPAC name is 2-phenyl-4-(trifluoromethylsulfonyl)-4H-chromen-3-one.

Molecular Properties

Compound Name2-phenyl-4-(trifluoromethylsulfonyl)-4H-chromen-3-one
PubChem CID67424071
Molecular FormulaC16H11F3O4S
Molecular Weight356.32 g/mol
Exact Mass356.03
IUPAC Name2-phenyl-4-(trifluoromethylsulfonyl)-4H-chromen-3-one
SMILESO=C1C(c2ccccc2)Oc2ccccc2C1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H11F3O4S/c17-16(18,19)24(21,22)15-11-8-4-5-9-12(11)23-14(13(15)20)10-6-2-1-3-7-10/h1-9,14-15H
InChIKeyQZYUQWFUDQKEGA-UHFFFAOYSA-N
XLogP3.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-phenyl-4-(trifluoromethylsulfonyl)-4H-chromen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(trifluoromethylsulfonyl)-4H-chromen-3-one?
The IUPAC name of 2-phenyl-4-(trifluoromethylsulfonyl)-4H-chromen-3-one (CID 67424071) is 2-phenyl-4-(trifluoromethylsulfonyl)-4H-chromen-3-one.
What is the SMILES notation for 2-phenyl-4-(trifluoromethylsulfonyl)-4H-chromen-3-one?
The canonical SMILES for 2-phenyl-4-(trifluoromethylsulfonyl)-4H-chromen-3-one is O=C1C(c2ccccc2)Oc2ccccc2C1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-phenyl-4-(trifluoromethylsulfonyl)-4H-chromen-3-one?
The InChIKey is QZYUQWFUDQKEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O4S/c17-16(18,19)24(21,22)15-11-8-4-5-9-12(11)23-14(13(15)20)10-6-2-1-3-7-10/h1-9,14-15H.
What are the key properties of 2-phenyl-4-(trifluoromethylsulfonyl)-4H-chromen-3-one?
2-phenyl-4-(trifluoromethylsulfonyl)-4H-chromen-3-one has a molecular weight of 356.32 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(trifluoromethylsulfonyl)-4H-chromen-3-one is sourced from PubChem (CID 67424071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).