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850429-73-1 molecular structure
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1-(3-bromo-4-methylbenzenesulfonyl)piperidine

ChemBase ID: 810450
Molecular Formular: C12H16BrNO2S
Molecular Mass: 318.22994
Monoisotopic Mass: 317.00851176
SMILES and InChIs

SMILES:
C1CCN(CC1)S(=O)(=O)c1cc(c(cc1)C)Br
Canonical SMILES:
Cc1ccc(cc1Br)S(=O)(=O)N1CCCCC1
InChI:
InChI=1S/C12H16BrNO2S/c1-10-5-6-11(9-12(10)13)17(15,16)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8H2,1H3
InChIKey:
OAJCSDNGGCUYRJ-UHFFFAOYSA-N

Cite this record

CBID:810450 http://www.chembase.cn/molecule-810450.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromo-4-methylbenzenesulfonyl)piperidine
IUPAC Traditional name
1-(3-bromo-4-methylbenzenesulfonyl)piperidine
Synonyms
1-(3-BROMO-4-METHYLPHENYLSULFONYL)PIPERIDINE
CAS Number
850429-73-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29084 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29084 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.159169  LogD (pH = 7.4) 3.159169 
Log P 3.159169  Molar Refractivity 72.8153 cm3
Polarizability 28.672552 Å3 Polar Surface Area 37.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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