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342373-23-3 molecular structure
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ethyl (2E)-5-(3-benzenesulfonamidophenyl)pent-2-en-4-ynoate

ChemBase ID: 175962
Molecular Formular: C19H17NO4S
Molecular Mass: 355.40758
Monoisotopic Mass: 355.08782903
SMILES and InChIs

SMILES:
c1(cccc(c1)C#C/C=C/C(=O)OCC)NS(=O)(=O)c1ccccc1
Canonical SMILES:
CCOC(=O)/C=C/C#Cc1cccc(c1)NS(=O)(=O)c1ccccc1
InChI:
InChI=1S/C19H17NO4S/c1-2-24-19(21)14-7-6-9-16-10-8-11-17(15-16)20-25(22,23)18-12-4-3-5-13-18/h3-5,7-8,10-15,20H,2H2,1H3/b14-7+
InChIKey:
UZUNLIWBSHTVDE-VGOFMYFVSA-N

Cite this record

CBID:175962 http://www.chembase.cn/molecule-175962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2E)-5-(3-benzenesulfonamidophenyl)pent-2-en-4-ynoate
IUPAC Traditional name
ethyl (2E)-5-(3-benzenesulfonamidophenyl)pent-2-en-4-ynoate
Synonyms
5-[3-[(Phenylsulfonyl)amino]phenyl]-2-penten-4-ynoic Acid Ethyl Ester
Oxamflatin Ethyl Ester
CAS Number
342373-23-3
PubChem SID
164231872
PubChem CID
71751356

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O845095 external link Add to cart
PubChem 71751356 external link
Data Source Data ID Price
TRC
O845095 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751356 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.786409  H Acceptors
H Donor LogD (pH = 5.5) 3.748947 
LogD (pH = 7.4) 3.6213584  Log P 3.7509308 
Molar Refractivity 95.0417 cm3 Polarizability 37.496944 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)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Colorless Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O845095 external link
Intermediate in the synthesis of Oxamflatin (O845090)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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