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7205-80-3 molecular structure
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1-chloro-4-(ethanesulfonyl)benzene

ChemBase ID: 284835
Molecular Formular: C8H9ClO2S
Molecular Mass: 204.67386
Monoisotopic Mass: 204.00117821
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)Cl)CC
Canonical SMILES:
CCS(=O)(=O)c1ccc(cc1)Cl
InChI:
InChI=1S/C8H9ClO2S/c1-2-12(10,11)8-5-3-7(9)4-6-8/h3-6H,2H2,1H3
InChIKey:
FVSFDDWOQCUYKZ-UHFFFAOYSA-N

Cite this record

CBID:284835 http://www.chembase.cn/molecule-284835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-(ethanesulfonyl)benzene
IUPAC Traditional name
1-chloro-4-(ethanesulfonyl)benzene
Synonyms
1-chloro-4-(ethanesulfonyl)benzene
1-Chloro-4-(ethylsulfonyl)benzene
CAS Number
7205-80-3
MDL Number
MFCD00035896
PubChem SID
180670366
PubChem CID
81622

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81622 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9265962  LogD (pH = 7.4) 1.9265962 
Log P 1.9265962  Molar Refractivity 49.532 cm3
Polarizability 20.053816 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.869 expand Show data source
Purity
95% expand Show data source
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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