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22771-99-9 molecular structure
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4-(4-chlorobenzenesulfonyl)morpholine

ChemBase ID: 299068
Molecular Formular: C10H12ClNO3S
Molecular Mass: 261.72518
Monoisotopic Mass: 261.02264193
SMILES and InChIs

SMILES:
c1cc(ccc1S(=O)(=O)N1CCOCC1)Cl
Canonical SMILES:
Clc1ccc(cc1)S(=O)(=O)N1CCOCC1
InChI:
InChI=1S/C10H12ClNO3S/c11-9-1-3-10(4-2-9)16(13,14)12-5-7-15-8-6-12/h1-4H,5-8H2
InChIKey:
DSDGQZJWZACMPK-UHFFFAOYSA-N

Cite this record

CBID:299068 http://www.chembase.cn/molecule-299068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-chlorobenzenesulfonyl)morpholine
IUPAC Traditional name
4-(4-chlorobenzenesulfonyl)morpholine
Synonyms
4-(4-Chlorophenylsulfonyl)morpholine
CAS Number
22771-99-9
MDL Number
MFCD00194752
PubChem SID
180684599
PubChem CID
255686

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 255686 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4121729  LogD (pH = 7.4) 1.4121729 
Log P 1.4121729  Molar Refractivity 61.8886 cm3
Polarizability 24.892902 Å3 Polar Surface Area 46.61 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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