Home > Compound List > Compound details
226400-32-4 molecular structure
click picture or here to close

4-(4-bromobenzenesulfonyl)piperidine hydrochloride

ChemBase ID: 13645
Molecular Formular: C11H15BrClNO2S
Molecular Mass: 340.6643
Monoisotopic Mass: 338.96953941
SMILES and InChIs

SMILES:
N1CCC(CC1)S(=O)(=O)c1ccc(cc1)Br.Cl
Canonical SMILES:
Brc1ccc(cc1)S(=O)(=O)C1CCNCC1.Cl
InChI:
InChI=1S/C11H14BrNO2S.ClH/c12-9-1-3-10(4-2-9)16(14,15)11-5-7-13-8-6-11;/h1-4,11,13H,5-8H2;1H
InChIKey:
YGESRTIVVNWGKU-UHFFFAOYSA-N

Cite this record

CBID:13645 http://www.chembase.cn/molecule-13645.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-bromobenzenesulfonyl)piperidine hydrochloride
IUPAC Traditional name
4-(4-bromobenzenesulfonyl)piperidine hydrochloride
Synonyms
4-[(4-Bromophenyl)sulphonyl]piperidine hydrochloride
4-[(4-Bromophenyl)sulfonyl]piperidine hydrochloride
CAS Number
226400-32-4
MDL Number
MFCD04116083
PubChem SID
160976952
PubChem CID
2761069

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761069 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.96997  H Acceptors
H Donor LogD (pH = 5.5) -1.5572845 
LogD (pH = 7.4) -0.17696458  Log P 1.5304435 
Molar Refractivity 67.6748 cm3 Polarizability 27.286303 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
279-283°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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