Home > Compound List > Compound details
90445-23-1 molecular structure
click picture or here to close

1-chloromethanesulfonylpiperidine

ChemBase ID: 114635
Molecular Formular: C6H12ClNO2S
Molecular Mass: 197.68298
Monoisotopic Mass: 197.02772731
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCCCC1)CCl
Canonical SMILES:
ClCS(=O)(=O)N1CCCCC1
InChI:
InChI=1S/C6H12ClNO2S/c7-6-11(9,10)8-4-2-1-3-5-8/h1-6H2
InChIKey:
ZZHIRSCAVGFBKE-UHFFFAOYSA-N

Cite this record

CBID:114635 http://www.chembase.cn/molecule-114635.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloromethanesulfonylpiperidine
IUPAC Traditional name
1-chloromethanesulfonylpiperidine
Synonyms
1-Chloromethanesulfonyl-piperidine
CAS Number
90445-23-1
MDL Number
MFCD05859185
PubChem SID
162099567
PubChem CID
1519936

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F1983-0009 external link Add to cart Please log in.
Data Source Data ID
PubChem 1519936 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.879543  H Acceptors
H Donor LogD (pH = 5.5) 0.53583884 
LogD (pH = 7.4) 0.53583884  Log P 0.53583884 
Molar Refractivity 44.7133 cm3 Polarizability 18.308722 Å3
Polar Surface Area 37.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.636 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle