3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one

C21H14FNO4S — CID 18325004

IUPAC3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(F)nc2)cc1
InChIInChI=1S/C21H14FNO4S/c1-28(25,26)15-9-6-13(7-10-15)21-19(14-8-11-18(22)23-12-14)20(24)16-4-2-3-5-17(16)27-21/h2-12H,1H3
InChIKeyXYNLWLHRZJHNMN-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.06
Rot. Bonds3

About 3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one

3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one (PubChem CID 18325004) has the molecular formula C21H14FNO4S and a molecular weight of 395.41 g/mol. Its IUPAC name is 3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one.

Molecular Properties

Compound Name3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
PubChem CID18325004
Molecular FormulaC21H14FNO4S
Molecular Weight395.41 g/mol
Exact Mass395.06
IUPAC Name3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(F)nc2)cc1
InChIInChI=1S/C21H14FNO4S/c1-28(25,26)15-9-6-13(7-10-15)21-19(14-8-11-18(22)23-12-14)20(24)16-4-2-3-5-17(16)27-21/h2-12H,1H3
InChIKeyXYNLWLHRZJHNMN-UHFFFAOYSA-N
XLogP4.06
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The IUPAC name of 3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one (CID 18325004) is 3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one.
What is the SMILES notation for 3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The canonical SMILES for 3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one is CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccc(F)nc2)cc1.
What is the InChIKey of 3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The InChIKey is XYNLWLHRZJHNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO4S/c1-28(25,26)15-9-6-13(7-10-15)21-19(14-8-11-18(22)23-12-14)20(24)16-4-2-3-5-17(16)27-21/h2-12H,1H3.
What are the key properties of 3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one has a molecular weight of 395.41 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one is sourced from PubChem (CID 18325004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).