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4655-44-1 molecular structure
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(E)-N-(4-bromobenzenesulfonyl)benzene-1-carbonimidoyl chloride

ChemBase ID: 229317
Molecular Formular: C13H9BrClNO2S
Molecular Mass: 358.63806
Monoisotopic Mass: 356.92258921
SMILES and InChIs

SMILES:
S(=O)(=O)(/N=C(\c1ccccc1)/Cl)c1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)S(=O)(=O)/N=C(\c1ccccc1)/Cl
InChI:
InChI=1S/C13H9BrClNO2S/c14-11-6-8-12(9-7-11)19(17,18)16-13(15)10-4-2-1-3-5-10/h1-9H/b16-13+
InChIKey:
CFRCKJJVYIMSFW-DTQAZKPQSA-N

Cite this record

CBID:229317 http://www.chembase.cn/molecule-229317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-N-(4-bromobenzenesulfonyl)benzene-1-carbonimidoyl chloride
IUPAC Traditional name
(E)-N-(4-bromobenzenesulfonyl)benzene-1-carbonimidoyl chloride
Synonyms
4-Bromo-N-(chloro-phenyl-methylene)-benzenesulfonamide
CAS Number
4655-44-1
MDL Number
MFCD00193583
PubChem SID
164285227
PubChem CID
5942520

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01818 external link Add to cart Please log in.
Data Source Data ID
PubChem 5942520 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0916424  LogD (pH = 7.4) 4.0916424 
Log P 4.0916424  Molar Refractivity 79.9685 cm3
Polarizability 31.308126 Å3 Polar Surface Area 46.5 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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