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40279-97-8 molecular structure
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2-(4-chlorobenzenesulfonamido)-3-phenylpropanoic acid

ChemBase ID: 39624
Molecular Formular: C15H14ClNO4S
Molecular Mass: 339.79396
Monoisotopic Mass: 339.03320661
SMILES and InChIs

SMILES:
S(=O)(=O)(NC(C(=O)O)Cc1ccccc1)c1ccc(cc1)Cl
Canonical SMILES:
OC(=O)C(NS(=O)(=O)c1ccc(cc1)Cl)Cc1ccccc1
InChI:
InChI=1S/C15H14ClNO4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,18,19)
InChIKey:
JEDDEMYHWQZSLN-UHFFFAOYSA-N

Cite this record

CBID:39624 http://www.chembase.cn/molecule-39624.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorobenzenesulfonamido)-3-phenylpropanoic acid
IUPAC Traditional name
2-(4-chlorobenzenesulfonamido)-3-phenylpropanoic acid
Synonyms
2-{[(4-Chlorophenyl)sulfonyl]amino}-3-phenylpropanoic acid
CAS Number
40279-97-8
MDL Number
MFCD00173003
PubChem SID
161002931
PubChem CID
2765042

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2765042 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2265918  H Acceptors
H Donor LogD (pH = 5.5) 0.8577664 
LogD (pH = 7.4) -0.33285934  Log P 3.1100712 
Molar Refractivity 83.1149 cm3 Polarizability 33.169075 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
147 - 149 °C expand Show data source
147-149°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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