Home > Compound List > Compound details
530081-57-3 molecular structure
click picture or here to close

1-(4-bromobenzenesulfonyl)azetidine

ChemBase ID: 90038
Molecular Formular: C9H10BrNO2S
Molecular Mass: 276.1502
Monoisotopic Mass: 274.96156157
SMILES and InChIs

SMILES:
Brc1ccc(cc1)S(=O)(=O)N1CCC1
Canonical SMILES:
Brc1ccc(cc1)S(=O)(=O)N1CCC1
InChI:
InChI=1S/C9H10BrNO2S/c10-8-2-4-9(5-3-8)14(12,13)11-6-1-7-11/h2-5H,1,6-7H2
InChIKey:
MDIDQNAFUFFXTB-UHFFFAOYSA-N

Cite this record

CBID:90038 http://www.chembase.cn/molecule-90038.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromobenzenesulfonyl)azetidine
IUPAC Traditional name
1-(4-bromobenzenesulfonyl)azetidine
Synonyms
1-[(4-Bromophenyl)sulphonyl]azetane
1-[(Azetidin-1-yl)sulphonyl]-4-bromobenzene
Azetidin-1-yl 4-bromophenyl sulphone
1-[(4-Bromophenyl)sulphonyl]azetidine 96%
1-(4-BROMOPHENYLSULFONYL)AZETIDINE
CAS Number
530081-57-3
MDL Number
MFCD07363814
PubChem SID
162076893
PubChem CID
7213242

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7213242 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6838162  LogD (pH = 7.4) 1.6838162 
Log P 1.6838162  Molar Refractivity 58.5285 cm3
Polarizability 23.300184 Å3 Polar Surface Area 37.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
118-120°C expand Show data source
Storage Warning
Harmful/Light Sensitive expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle