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149575-65-5 molecular structure
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1,3-benzothiazole-4-sulfonyl chloride

ChemBase ID: 161274
Molecular Formular: C7H4ClNO2S2
Molecular Mass: 233.69516
Monoisotopic Mass: 232.93719805
SMILES and InChIs

SMILES:
c1(cccc2c1ncs2)S(=O)(=O)Cl
Canonical SMILES:
ClS(=O)(=O)c1cccc2c1ncs2
InChI:
InChI=1S/C7H4ClNO2S2/c8-13(10,11)6-3-1-2-5-7(6)9-4-12-5/h1-4H
InChIKey:
IAHKZUNYBBKBDO-UHFFFAOYSA-N

Cite this record

CBID:161274 http://www.chembase.cn/molecule-161274.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-benzothiazole-4-sulfonyl chloride
IUPAC Traditional name
1,3-benzothiazole-4-sulfonyl chloride
Synonyms
4-Benzothiazolesulfonyl Chloride
1,3-Benzothiazole-4-sulfonyl Chloride
CAS Number
149575-65-5
PubChem SID
162255409
PubChem CID
14951212

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B206620 external link Add to cart
PubChem 14951212 external link
Data Source Data ID Price
TRC
B206620 external link Add to cart Please log in.
Data Source Data ID
PubChem 14951212 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0597737  LogD (pH = 7.4) 2.0597749 
Log P 2.0597749  Molar Refractivity 51.3229 cm3
Polarizability 21.726112 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
Ethyl Acetate expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
108-109°C expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere 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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