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1182284-29-2 molecular structure
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methyl 4-[4-(4-chlorophenyl)benzenesulfonamido]benzoate

ChemBase ID: 297149
Molecular Formular: C20H16ClNO4S
Molecular Mass: 401.86334
Monoisotopic Mass: 401.04885668
SMILES and InChIs

SMILES:
COC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)Cl
Canonical SMILES:
COC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)Cl
InChI:
InChI=1S/C20H16ClNO4S/c1-26-20(23)16-4-10-18(11-5-16)22-27(24,25)19-12-6-15(7-13-19)14-2-8-17(21)9-3-14/h2-13,22H,1H3
InChIKey:
KDXLVOBOQRJJAK-UHFFFAOYSA-N

Cite this record

CBID:297149 http://www.chembase.cn/molecule-297149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-[4-(4-chlorophenyl)benzenesulfonamido]benzoate
IUPAC Traditional name
methyl 4-[4-(4-chlorophenyl)benzenesulfonamido]benzoate
Synonyms
Methyl 4-(4'-chloro-4-biphenylylsulfonylamino)benzoate
4-(4'-氯-4-二苯基磺酰胺基)苯甲酸甲酯
CAS Number
1182284-29-2
MDL Number
MFCD12923017
PubChem SID
180682680
PubChem CID
46783996

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 46783996 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.557066  H Acceptors
H Donor LogD (pH = 5.5) 4.712301 
LogD (pH = 7.4) 4.519294  Log P 4.715658 
Molar Refractivity 104.8565 cm3 Polarizability 42.40977 Å3
Polar Surface Area 72.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
240-241°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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