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241134-35-0 molecular structure
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1-methanesulfonylpiperidine-4-carbaldehyde

ChemBase ID: 89102
Molecular Formular: C7H13NO3S
Molecular Mass: 191.24802
Monoisotopic Mass: 191.06161428
SMILES and InChIs

SMILES:
N1(S(=O)(=O)C)CCC(CC1)C=O
Canonical SMILES:
O=CC1CCN(CC1)S(=O)(=O)C
InChI:
InChI=1S/C7H13NO3S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h6-7H,2-5H2,1H3
InChIKey:
HRPDHOOLRWLRAR-UHFFFAOYSA-N

Cite this record

CBID:89102 http://www.chembase.cn/molecule-89102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methanesulfonylpiperidine-4-carbaldehyde
IUPAC Traditional name
1-methanesulfonylpiperidine-4-carbaldehyde
Synonyms
4-Formyl-1-(methylsulphonyl)piperidine
1-(Methylsulphonyl)piperidine-4-carboxaldehyde
CAS Number
241134-35-0
PubChem SID
162075987
PubChem CID
10954372

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR46015 external link Add to cart Please log in.
Data Source Data ID
PubChem 10954372 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.447644  H Acceptors
H Donor LogD (pH = 5.5) -1.173403 
LogD (pH = 7.4) -1.173403  Log P -1.173403 
Molar Refractivity 45.3168 cm3 Polarizability 18.367693 Å3
Polar Surface Area 54.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
97°C expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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