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214614-62-7 molecular structure
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1-(2-bromoethyl)-4-methanesulfonylbenzene

ChemBase ID: 802824
Molecular Formular: C9H11BrO2S
Molecular Mass: 263.15144
Monoisotopic Mass: 261.96631259
SMILES and InChIs

SMILES:
c1(ccc(cc1)S(=O)(=O)C)CCBr
Canonical SMILES:
BrCCc1ccc(cc1)S(=O)(=O)C
InChI:
InChI=1S/C9H11BrO2S/c1-13(11,12)9-4-2-8(3-5-9)6-7-10/h2-5H,6-7H2,1H3
InChIKey:
QXLYKMSRNVSHHJ-UHFFFAOYSA-N

Cite this record

CBID:802824 http://www.chembase.cn/molecule-802824.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-bromoethyl)-4-methanesulfonylbenzene
IUPAC Traditional name
1-(2-bromoethyl)-4-methanesulfonylbenzene
Synonyms
1-(2-BROMO-ETHYL)-4-METHANESULFONYL-BENZENE
CAS Number
214614-62-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19389 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19389 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.712967  H Acceptors
H Donor LogD (pH = 5.5) 1.8749529 
LogD (pH = 7.4) 1.8749529  Log P 1.8749529 
Molar Refractivity 57.667 cm3 Polarizability 22.665766 Å3
Polar Surface Area 34.14 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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