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141519-77-9 molecular structure
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1-chloroisoquinoline-5-sulfonyl chloride

ChemBase ID: 164362
Molecular Formular: C9H5Cl2NO2S
Molecular Mass: 262.1125
Monoisotopic Mass: 260.94180477
SMILES and InChIs

SMILES:
c1ccc2c(c1S(=O)(=O)Cl)ccnc2Cl
Canonical SMILES:
Clc1nccc2c1cccc2S(=O)(=O)Cl
InChI:
InChI=1S/C9H5Cl2NO2S/c10-9-7-2-1-3-8(15(11,13)14)6(7)4-5-12-9/h1-5H
InChIKey:
LAFGPNHTRJDGQR-UHFFFAOYSA-N

Cite this record

CBID:164362 http://www.chembase.cn/molecule-164362.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloroisoquinoline-5-sulfonyl chloride
IUPAC Traditional name
1-chloroisoquinoline-5-sulfonyl chloride
Synonyms
1-Chloroisoquinoline-5-sulfonyl Chloride
1-Chloro-5-isoquinolinesulfonyl Chloride
CAS Number
141519-77-9
PubChem SID
162258497
PubChem CID
21979781

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C367600 external link Add to cart
PubChem 21979781 external link
Data Source Data ID Price
TRC
C367600 external link Add to cart Please log in.
Data Source Data ID
PubChem 21979781 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5155742  LogD (pH = 7.4) 2.515575 
Log P 2.515575  Molar Refractivity 60.4116 cm3
Polarizability 24.942642 Å3 Polar Surface Area 47.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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