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128852-17-5 molecular structure
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4,5,6,7-tetrahydro-1-benzothiophene-2-sulfonyl chloride

ChemBase ID: 90641
Molecular Formular: C8H9ClO2S2
Molecular Mass: 236.73886
Monoisotopic Mass: 235.97324921
SMILES and InChIs

SMILES:
s1c2c(cc1S(=O)(=O)Cl)CCCC2
Canonical SMILES:
ClS(=O)(=O)c1cc2c(s1)CCCC2
InChI:
InChI=1S/C8H9ClO2S2/c9-13(10,11)8-5-6-3-1-2-4-7(6)12-8/h5H,1-4H2
InChIKey:
UUBSHLWNADKCBU-UHFFFAOYSA-N

Cite this record

CBID:90641 http://www.chembase.cn/molecule-90641.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5,6,7-tetrahydro-1-benzothiophene-2-sulfonyl chloride
IUPAC Traditional name
4,5,6,7-tetrahydro-1-benzothiophene-2-sulfonyl chloride
Synonyms
4,5,6,7-Tetrahydro-1-benzothiophene-2-sulphonyl chloride
2-(Chlorosulphonyl)-4,5,6,7-tetrahydrobenzo[b]thiophene
4,5,6,7-Tetrahydrobenzo[b]thiophene-2-sulphonyl chloride
4,5,6,7-Tetrahydrobenzo[b]thiophene-2-sulfonyl chloride
CAS Number
128852-17-5
MDL Number
MFCD18825753
PubChem SID
162104855
PubChem CID
15158650

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15158650 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4506805  LogD (pH = 7.4) 3.4506805 
Log P 3.4506805  Molar Refractivity 53.9382 cm3
Polarizability 21.631474 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
64-66°C expand Show data source
Storage Warning
Harmful/Irritant/Corrosive/Store under Argon expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3261 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
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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