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878376-34-2 molecular structure
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1,3-benzothiazole-2-sulfonyl fluoride

ChemBase ID: 64281
Molecular Formular: C7H4FNO2S2
Molecular Mass: 217.2405632
Monoisotopic Mass: 216.96674859
SMILES and InChIs

SMILES:
c1(S(=O)(=O)F)nc2c(s1)cccc2
Canonical SMILES:
FS(=O)(=O)c1nc2c(s1)cccc2
InChI:
InChI=1S/C7H4FNO2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H
InChIKey:
WNKAAUWKENUQEO-UHFFFAOYSA-N

Cite this record

CBID:64281 http://www.chembase.cn/molecule-64281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-benzothiazole-2-sulfonyl fluoride
IUPAC Traditional name
1,3-benzothiazole-2-sulfonyl fluoride
Synonyms
Benzothiazole-2-sulphonyl fluoride
Benzothiazole-2-sulfonyl fluoride
CAS Number
878376-34-2
MDL Number
MFCD09265512
PubChem SID
162030020
PubChem CID
11521376

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11521376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4564354  LogD (pH = 7.4) 2.4564354 
Log P 2.4564354  Molar Refractivity 46.1612 cm3
Polarizability 19.61864 Å3 Polar Surface Area 47.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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