4-methylsulfonylpyran-2-one

C6H6O4S — CID 14642785

IUPAC4-methylsulfonylpyran-2-one
SMILESCS(=O)(=O)c1ccoc(=O)c1
InChIInChI=1S/C6H6O4S/c1-11(8,9)5-2-3-10-6(7)4-5/h2-4H,1H3
InChIKeyGHTNSLMQMNURMS-UHFFFAOYSA-N
MW174.18 g/mol
LogP0.04
Rot. Bonds1

About 4-methylsulfonylpyran-2-one

4-methylsulfonylpyran-2-one (PubChem CID 14642785) has the molecular formula C6H6O4S and a molecular weight of 174.18 g/mol. Its IUPAC name is 4-methylsulfonylpyran-2-one.

Molecular Properties

Compound Name4-methylsulfonylpyran-2-one
PubChem CID14642785
Molecular FormulaC6H6O4S
Molecular Weight174.18 g/mol
Exact Mass174.00
IUPAC Name4-methylsulfonylpyran-2-one
SMILESCS(=O)(=O)c1ccoc(=O)c1
InChIInChI=1S/C6H6O4S/c1-11(8,9)5-2-3-10-6(7)4-5/h2-4H,1H3
InChIKeyGHTNSLMQMNURMS-UHFFFAOYSA-N
XLogP0.04
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (4-methylsulfonyl-6-oxopyran-3-yl) carbonate
CID 21617484
2-Oxopyran-3-sulfinate
CID 57296057
(2-Oxo-3-sulfanylpyran-4-yl) methanesulfonate
CID 144469358
2-Oxopyran-4-sulfonic acid
CID 150980244
4-Methylsulfanylpyran-2-one
CID 152760299
2-Oxopyran-3-sulfonic acid
CID 154089627
(E,Z)-2,4,6,8-Decatetraenoic acid, 5-hydroxy-9-(methylsulfonyl)-, I-lactone
CID 177839195

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylpyran-2-one?
The IUPAC name of 4-methylsulfonylpyran-2-one (CID 14642785) is 4-methylsulfonylpyran-2-one.
What is the SMILES notation for 4-methylsulfonylpyran-2-one?
The canonical SMILES for 4-methylsulfonylpyran-2-one is CS(=O)(=O)c1ccoc(=O)c1.
What is the InChIKey of 4-methylsulfonylpyran-2-one?
The InChIKey is GHTNSLMQMNURMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S/c1-11(8,9)5-2-3-10-6(7)4-5/h2-4H,1H3.
What are the key properties of 4-methylsulfonylpyran-2-one?
4-methylsulfonylpyran-2-one has a molecular weight of 174.18 g/mol, XLogP of 0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylpyran-2-one is sourced from PubChem (CID 14642785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).