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16310-38-6 molecular structure
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4-(4-chlorobenzenesulfonyl)piperidine hydrochloride

ChemBase ID: 12278
Molecular Formular: C11H15Cl2NO2S
Molecular Mass: 296.2133
Monoisotopic Mass: 295.02005509
SMILES and InChIs

SMILES:
c1(ccc(cc1)S(=O)(=O)C1CCNCC1)Cl.Cl
Canonical SMILES:
Clc1ccc(cc1)S(=O)(=O)C1CCNCC1.Cl
InChI:
InChI=1S/C11H14ClNO2S.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:
SJYLTDPLFVFHFC-UHFFFAOYSA-N

Cite this record

CBID:12278 http://www.chembase.cn/molecule-12278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-chlorobenzenesulfonyl)piperidine hydrochloride
IUPAC Traditional name
4-(4-chlorobenzenesulfonyl)piperidine hydrochloride
Synonyms
4-[(4-Chlorophenyl)sulfonyl]piperidine hydrochloride
4-[(4-Chlorophenyl)sulphonyl]piperidine hydrochloride
CAS Number
16310-38-6
MDL Number
MFCD04115824
PubChem SID
160975585
PubChem CID
2761071

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761071 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.972382  H Acceptors
H Donor LogD (pH = 5.5) -1.7219925 
LogD (pH = 7.4) -0.3416725  Log P 1.3657357 
Molar Refractivity 64.8568 cm3 Polarizability 26.364162 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
278-283°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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