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4796-23-0 molecular structure
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4-(2-chloroethyl)benzene-1-sulfonyl chloride

ChemBase ID: 258806
Molecular Formular: C8H8Cl2O2S
Molecular Mass: 239.11892
Monoisotopic Mass: 237.96220586
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)CCCl)Cl
Canonical SMILES:
ClCCc1ccc(cc1)S(=O)(=O)Cl
InChI:
InChI=1S/C8H8Cl2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6H2
InChIKey:
ZYIVPEJFZXDHRR-UHFFFAOYSA-N

Cite this record

CBID:258806 http://www.chembase.cn/molecule-258806.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-chloroethyl)benzene-1-sulfonyl chloride
IUPAC Traditional name
4-(2-chloroethyl)benzenesulfonyl chloride
Synonyms
4-(2-chloroethyl)benzene-1-sulfonyl chloride
CAS Number
4796-23-0
MDL Number
MFCD06738269
PubChem SID
164314716
PubChem CID
4914675

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-42116 external link Add to cart Please log in.
Data Source Data ID
PubChem 4914675 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.795452  LogD (pH = 7.4) 2.795452 
Log P 2.795452  Molar Refractivity 54.8741 cm3
Polarizability 21.873537 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
53 - 55°C expand Show data source
Hydrophobicity(logP)
0.911 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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