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80617-88-3 molecular structure
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5-(4-chlorobenzamido)-2-ethoxybenzene-1-sulfonyl chloride

ChemBase ID: 798037
Molecular Formular: C15H13Cl2NO4S
Molecular Mass: 374.23902
Monoisotopic Mass: 372.99423426
SMILES and InChIs

SMILES:
c1(c(ccc(c1)NC(=O)c1ccc(cc1)Cl)OCC)S(=O)(=O)Cl
Canonical SMILES:
CCOc1ccc(cc1S(=O)(=O)Cl)NC(=O)c1ccc(cc1)Cl
InChI:
InChI=1S/C15H13Cl2NO4S/c1-2-22-13-8-7-12(9-14(13)23(17,20)21)18-15(19)10-3-5-11(16)6-4-10/h3-9H,2H2,1H3,(H,18,19)
InChIKey:
XSDRDPBHLIDKQA-UHFFFAOYSA-N

Cite this record

CBID:798037 http://www.chembase.cn/molecule-798037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-chlorobenzamido)-2-ethoxybenzene-1-sulfonyl chloride
IUPAC Traditional name
5-(4-chlorobenzamido)-2-ethoxybenzenesulfonyl chloride
Synonyms
5-(4-Chloro-benzoylamino)-2-ethoxy-benzenesulfonyl chloride
CAS Number
80617-88-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10276 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10276 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.974844  H Acceptors
H Donor LogD (pH = 5.5) 3.8146148 
LogD (pH = 7.4) 3.814604  Log P 3.814615 
Molar Refractivity 91.8023 cm3 Polarizability 35.300625 Å3
Polar Surface Area 72.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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