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74159-80-1 molecular structure
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1-chloro-4-(ethanesulfonyl)-2-nitrobenzene

ChemBase ID: 289633
Molecular Formular: C8H8ClNO4S
Molecular Mass: 249.67142
Monoisotopic Mass: 248.98625642
SMILES and InChIs

SMILES:
O=[N+](c1cc(S(=O)(=O)CC)ccc1Cl)[O-]
Canonical SMILES:
CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
InChI:
InChI=1S/C8H8ClNO4S/c1-2-15(13,14)6-3-4-7(9)8(5-6)10(11)12/h3-5H,2H2,1H3
InChIKey:
VETAODCIKKRRTR-UHFFFAOYSA-N

Cite this record

CBID:289633 http://www.chembase.cn/molecule-289633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-4-(ethanesulfonyl)-2-nitrobenzene
IUPAC Traditional name
1-chloro-4-(ethanesulfonyl)-2-nitrobenzene
Synonyms
1-Chloro-4-(ethylsulfonyl)-2-nitrobenzene
CAS Number
74159-80-1
MDL Number
MFCD00035897
PubChem SID
180675164
PubChem CID
1515859

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1515859 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8665804  LogD (pH = 7.4) 1.8665804 
Log P 1.8665804  Molar Refractivity 55.8525 cm3
Polarizability 22.099915 Å3 Polar Surface Area 77.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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