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1041026-61-2 molecular structure
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3,3-bis(bromomethyl)-1-(4-methylbenzenesulfonyl)azetidine

ChemBase ID: 65349
Molecular Formular: C12H15Br2NO2S
Molecular Mass: 397.126
Monoisotopic Mass: 394.91902373
SMILES and InChIs

SMILES:
C(C1(CBr)CN(C1)S(=O)(=O)c1ccc(cc1)C)Br
Canonical SMILES:
BrCC1(CBr)CN(C1)S(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C12H15Br2NO2S/c1-10-2-4-11(5-3-10)18(16,17)15-8-12(6-13,7-14)9-15/h2-5H,6-9H2,1H3
InChIKey:
IOQDNRYTTAIWTH-UHFFFAOYSA-N

Cite this record

CBID:65349 http://www.chembase.cn/molecule-65349.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-bis(bromomethyl)-1-(4-methylbenzenesulfonyl)azetidine
IUPAC Traditional name
3,3-bis(bromomethyl)-1-(4-methylbenzenesulfonyl)azetidine
Synonyms
3,3-Bis(bromomethyl)-1-(p-toluenesulfonyl)azetidine
CAS Number
1041026-61-2
MDL Number
MFCD18782896
PubChem SID
162031088
PubChem CID
56776985

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 56776985 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.918792  LogD (pH = 7.4) 2.918792 
Log P 2.918792  Molar Refractivity 80.3246 cm3
Polarizability 31.497248 Å3 Polar Surface Area 37.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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