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885268-82-6 molecular structure
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1-[4-(2-chlorophenoxy)benzenesulfonamido]cyclohexane-1-carboxylic acid

ChemBase ID: 297153
Molecular Formular: C19H20ClNO5S
Molecular Mass: 409.8838
Monoisotopic Mass: 409.07507143
SMILES and InChIs

SMILES:
c1ccc(c(c1)Oc1ccc(cc1)S(=O)(=O)NC1(CCCCC1)C(=O)O)Cl
Canonical SMILES:
OC(=O)C1(CCCCC1)NS(=O)(=O)c1ccc(cc1)Oc1ccccc1Cl
InChI:
InChI=1S/C19H20ClNO5S/c20-16-6-2-3-7-17(16)26-14-8-10-15(11-9-14)27(24,25)21-19(18(22)23)12-4-1-5-13-19/h2-3,6-11,21H,1,4-5,12-13H2,(H,22,23)
InChIKey:
ZBWZAQPUUFCPLM-UHFFFAOYSA-N

Cite this record

CBID:297153 http://www.chembase.cn/molecule-297153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(2-chlorophenoxy)benzenesulfonamido]cyclohexane-1-carboxylic acid
IUPAC Traditional name
1-[4-(2-chlorophenoxy)benzenesulfonamido]cyclohexane-1-carboxylic acid
Synonyms
1-[4-(2-Chlorophenoxy)phenylsulfonylamino]cyclohexanecarboxylic acid
1-[4-(2-氯苯氧基)苯基磺酰胺基]环己酸
CAS Number
885268-82-6
MDL Number
MFCD06409356
PubChem SID
180682684
PubChem CID
44669133

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 44669133 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.855665  H Acceptors
H Donor LogD (pH = 5.5) 1.8205454 
LogD (pH = 7.4) 0.92280746  Log P 4.4126854 
Molar Refractivity 101.2968 cm3 Polarizability 40.559452 Å3
Polar Surface Area 92.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
158-160°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 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-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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