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942474-41-1 molecular structure
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4-[4-(ethanesulfonyl)-2-nitrophenyl]morpholine

ChemBase ID: 21964
Molecular Formular: C12H16N2O5S
Molecular Mass: 300.33084
Monoisotopic Mass: 300.07799262
SMILES and InChIs

SMILES:
c1c(cc(c(c1)N1CCOCC1)[N+](=O)[O-])S(=O)(=O)CC
Canonical SMILES:
CCS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCOCC1
InChI:
InChI=1S/C12H16N2O5S/c1-2-20(17,18)10-3-4-11(12(9-10)14(15)16)13-5-7-19-8-6-13/h3-4,9H,2,5-8H2,1H3
InChIKey:
GFGALLGZYPTNFM-UHFFFAOYSA-N

Cite this record

CBID:21964 http://www.chembase.cn/molecule-21964.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(ethanesulfonyl)-2-nitrophenyl]morpholine
IUPAC Traditional name
4-[4-(ethanesulfonyl)-2-nitrophenyl]morpholine
Synonyms
5-(Ethylsulphonyl)-2-(morpholin-4-yl)nitrobenzene
Ethyl 4-(morpholin-4-yl)-3-nitrophenyl sulphone
4-[4-(Ethylsulphonyl)-2-nitrophenyl]morpholine
4-[4-(Ethylsulfonyl)-2-nitrophenyl]morpholine
CAS Number
942474-41-1
MDL Number
MFCD08692386
PubChem SID
160985271
PubChem CID
26597330

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26597330 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1520791  LogD (pH = 7.4) 1.1520791 
Log P 1.1520791  Molar Refractivity 75.555 cm3
Polarizability 28.603937 Å3 Polar Surface Area 92.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
98-99°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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