2-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one

C16H13NO4S — CID 172710972

IUPAC2-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one
SMILESCS(=O)(=O)c1ccc(C2OC=C(c3ccncc3)C2=O)cc1
InChIInChI=1S/C16H13NO4S/c1-22(19,20)13-4-2-12(3-5-13)16-15(18)14(10-21-16)11-6-8-17-9-7-11/h2-10,16H,1H3
InChIKeyFFXKPFKXRSWNEO-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.17
Rot. Bonds3

About 2-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one

2-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one (PubChem CID 172710972) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one
PubChem CID172710972
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name2-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one
SMILESCS(=O)(=O)c1ccc(C2OC=C(c3ccncc3)C2=O)cc1
InChIInChI=1S/C16H13NO4S/c1-22(19,20)13-4-2-12(3-5-13)16-15(18)14(10-21-16)11-6-8-17-9-7-11/h2-10,16H,1H3
InChIKeyFFXKPFKXRSWNEO-UHFFFAOYSA-N
XLogP2.17
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one?
The IUPAC name of 2-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one (CID 172710972) is 2-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one is CS(=O)(=O)c1ccc(C2OC=C(c3ccncc3)C2=O)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one?
The InChIKey is FFXKPFKXRSWNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-22(19,20)13-4-2-12(3-5-13)16-15(18)14(10-21-16)11-6-8-17-9-7-11/h2-10,16H,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one?
2-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one has a molecular weight of 315.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-4-pyridin-4-ylfuran-3-one is sourced from PubChem (CID 172710972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).