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218780-53-1 molecular structure
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1-methanesulfonylpiperidin-4-one

ChemBase ID: 77823
Molecular Formular: C6H11NO3S
Molecular Mass: 177.22144
Monoisotopic Mass: 177.04596422
SMILES and InChIs

SMILES:
N1(S(=O)(=O)C)CCC(=O)CC1
Canonical SMILES:
O=C1CCN(CC1)S(=O)(=O)C
InChI:
InChI=1S/C6H11NO3S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H2,1H3
InChIKey:
RTBFRGCFXZNCOE-UHFFFAOYSA-N

Cite this record

CBID:77823 http://www.chembase.cn/molecule-77823.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methanesulfonylpiperidin-4-one
IUPAC Traditional name
1-methanesulfonylpiperidin-4-one
Synonyms
1-(Methylsulphonyl)-4-oxopiperidine
1-(Methylsulphonyl)piperidin-4-one
1-N-(Methylsulfonyl)-4-piperidinone
1-methanesulfonylpiperidin-4-one
CAS Number
218780-53-1
MDL Number
MFCD08061935
PubChem SID
162042677
PubChem CID
12072029

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12072029 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.521893  H Acceptors
H Donor LogD (pH = 5.5) -1.1049341 
LogD (pH = 7.4) -1.1049341  Log P -1.1049341 
Molar Refractivity 40.3357 cm3 Polarizability 16.548018 Å3
Polar Surface Area 54.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
97 - 99°C expand Show data source
Hydrophobicity(logP)
-0.456 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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