6-(3-chlorophenyl)-4-methylsulfonylpyran-2-one

C12H9ClO4S — CID 14995779

IUPAC6-(3-chlorophenyl)-4-methylsulfonylpyran-2-one
SMILESCS(=O)(=O)c1cc(-c2cccc(Cl)c2)oc(=O)c1
InChIInChI=1S/C12H9ClO4S/c1-18(15,16)10-6-11(17-12(14)7-10)8-3-2-4-9(13)5-8/h2-7H,1H3
InChIKeyFEBAEHIYQBYYMI-UHFFFAOYSA-N
MW284.72 g/mol
LogP2.36
Rot. Bonds2

About 6-(3-chlorophenyl)-4-methylsulfonylpyran-2-one

6-(3-chlorophenyl)-4-methylsulfonylpyran-2-one (PubChem CID 14995779) has the molecular formula C12H9ClO4S and a molecular weight of 284.72 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-4-methylsulfonylpyran-2-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-4-methylsulfonylpyran-2-one
PubChem CID14995779
Molecular FormulaC12H9ClO4S
Molecular Weight284.72 g/mol
Exact Mass283.99
IUPAC Name6-(3-chlorophenyl)-4-methylsulfonylpyran-2-one
SMILESCS(=O)(=O)c1cc(-c2cccc(Cl)c2)oc(=O)c1
InChIInChI=1S/C12H9ClO4S/c1-18(15,16)10-6-11(17-12(14)7-10)8-3-2-4-9(13)5-8/h2-7H,1H3
InChIKeyFEBAEHIYQBYYMI-UHFFFAOYSA-N
XLogP2.36
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-4-methylsulfonylpyran-2-one?
The IUPAC name of 6-(3-chlorophenyl)-4-methylsulfonylpyran-2-one (CID 14995779) is 6-(3-chlorophenyl)-4-methylsulfonylpyran-2-one.
What is the SMILES notation for 6-(3-chlorophenyl)-4-methylsulfonylpyran-2-one?
The canonical SMILES for 6-(3-chlorophenyl)-4-methylsulfonylpyran-2-one is CS(=O)(=O)c1cc(-c2cccc(Cl)c2)oc(=O)c1.
What is the InChIKey of 6-(3-chlorophenyl)-4-methylsulfonylpyran-2-one?
The InChIKey is FEBAEHIYQBYYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO4S/c1-18(15,16)10-6-11(17-12(14)7-10)8-3-2-4-9(13)5-8/h2-7H,1H3.
What are the key properties of 6-(3-chlorophenyl)-4-methylsulfonylpyran-2-one?
6-(3-chlorophenyl)-4-methylsulfonylpyran-2-one has a molecular weight of 284.72 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-4-methylsulfonylpyran-2-one is sourced from PubChem (CID 14995779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).