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885269-38-5 molecular structure
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1-[4-(4-chlorophenyl)benzenesulfonamido]cyclohexane-1-carboxylic acid

ChemBase ID: 297145
Molecular Formular: C19H20ClNO4S
Molecular Mass: 393.8844
Monoisotopic Mass: 393.08015681
SMILES and InChIs

SMILES:
c1cc(ccc1c1ccc(cc1)Cl)S(=O)(=O)NC1(CCCCC1)C(=O)O
Canonical SMILES:
OC(=O)C1(CCCCC1)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)Cl
InChI:
InChI=1S/C19H20ClNO4S/c20-16-8-4-14(5-9-16)15-6-10-17(11-7-15)26(24,25)21-19(18(22)23)12-2-1-3-13-19/h4-11,21H,1-3,12-13H2,(H,22,23)
InChIKey:
KBGSRCCFSIWOBR-UHFFFAOYSA-N

Cite this record

CBID:297145 http://www.chembase.cn/molecule-297145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(4-chlorophenyl)benzenesulfonamido]cyclohexane-1-carboxylic acid
IUPAC Traditional name
1-[4-(4-chlorophenyl)benzenesulfonamido]cyclohexane-1-carboxylic acid
Synonyms
1-(4'-Chloro-4-biphenylylsulfonylamino)cyclohexanecarboxylic acid
1-(4'-氯-4-联苯基磺酰胺基)环己酸
CAS Number
885269-38-5
MDL Number
MFCD06409452
PubChem SID
180682676
PubChem CID
44669164

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 44669164 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3309386  H Acceptors
H Donor LogD (pH = 5.5) 2.40616 
LogD (pH = 7.4) 1.1396128  Log P 4.5596237 
Molar Refractivity 100.1922 cm3 Polarizability 41.087776 Å3
Polar Surface Area 83.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
230-231°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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