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1024-30-2 molecular structure
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4-(4-nitrobenzenesulfonyl)morpholine

ChemBase ID: 87043
Molecular Formular: C10H12N2O5S
Molecular Mass: 272.27768
Monoisotopic Mass: 272.04669249
SMILES and InChIs

SMILES:
S(=O)(=O)(N1CCOCC1)c1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
O=S(=O)(c1ccc(cc1)[N+](=O)[O-])N1CCOCC1
InChI:
InChI=1S/C10H12N2O5S/c13-12(14)9-1-3-10(4-2-9)18(15,16)11-5-7-17-8-6-11/h1-4H,5-8H2
InChIKey:
ORGHDHBPWCKATA-UHFFFAOYSA-N

Cite this record

CBID:87043 http://www.chembase.cn/molecule-87043.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-nitrobenzenesulfonyl)morpholine
IUPAC Traditional name
4-(4-nitrobenzenesulfonyl)morpholine
Synonyms
4-[(4-nitrophenyl)sulphonyl]morpholine
4-(4-Nitrophenylsulfonyl)morpholine
4-((4-Nitrophenyl)sulfonyl)Morpholine
CAS Number
1024-30-2
MDL Number
MFCD00277217
PubChem SID
162074159
PubChem CID
236269

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 236269 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.74811244  LogD (pH = 7.4) 0.74811244 
Log P 0.74811244  Molar Refractivity 63.4043 cm3
Polarizability 24.959 Å3 Polar Surface Area 89.75 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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