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22179-31-3 molecular structure
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4-(4-chloro-3-nitrobenzenesulfonyl)morpholine

ChemBase ID: 81480
Molecular Formular: C10H11ClN2O5S
Molecular Mass: 306.72274
Monoisotopic Mass: 306.00772014
SMILES and InChIs

SMILES:
S(=O)(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])N1CCOCC1
Canonical SMILES:
[O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)N1CCOCC1
InChI:
InChI=1S/C10H11ClN2O5S/c11-9-2-1-8(7-10(9)13(14)15)19(16,17)12-3-5-18-6-4-12/h1-2,7H,3-6H2
InChIKey:
ZWXQXPHBRFHIRB-UHFFFAOYSA-N

Cite this record

CBID:81480 http://www.chembase.cn/molecule-81480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-chloro-3-nitrobenzenesulfonyl)morpholine
IUPAC Traditional name
4-(4-chloro-3-nitrobenzenesulfonyl)morpholine
Synonyms
4-[(4-chloro-3-nitrophenyl)sulphonyl]morpholine
4-(4-Chloro-3-nitro-benzenesulfonyl)-morpholine
CAS Number
22179-31-3
MDL Number
MFCD00121800
PubChem SID
162068599
PubChem CID
2777378

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777378 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3521571  LogD (pH = 7.4) 1.3521571 
Log P 1.3521571  Molar Refractivity 69.2133 cm3
Polarizability 26.95952 Å3 Polar Surface Area 92.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
153 - 155°C expand Show data source
Hydrophobicity(logP)
1.539 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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