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223557-20-8 molecular structure
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1-bromo-4-(propane-1-sulfonyl)benzene

ChemBase ID: 290567
Molecular Formular: C9H11BrO2S
Molecular Mass: 263.15144
Monoisotopic Mass: 261.96631259
SMILES and InChIs

SMILES:
O=S(=O)(c1ccc(Br)cc1)CCC
Canonical SMILES:
CCCS(=O)(=O)c1ccc(cc1)Br
InChI:
InChI=1S/C9H11BrO2S/c1-2-7-13(11,12)9-5-3-8(10)4-6-9/h3-6H,2,7H2,1H3
InChIKey:
ILRRBENNUDNIJR-UHFFFAOYSA-N

Cite this record

CBID:290567 http://www.chembase.cn/molecule-290567.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-(propane-1-sulfonyl)benzene
IUPAC Traditional name
1-bromo-4-(propane-1-sulfonyl)benzene
Synonyms
1-Bromo-4-(propylsulfonyl)benzene
CAS Number
223557-20-8
PubChem SID
180676098
PubChem CID
21612717

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229780 Please log in.
Data Source Data ID
PubChem 21612717 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6138265  LogD (pH = 7.4) 2.6138265 
Log P 2.6138265  Molar Refractivity 56.874 cm3
Polarizability 22.828175 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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