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Home Other Building Blocks ethyl 3-sulfamoylbenzoate

ethyl 3-sulfamoylbenzoate

CAS No.:
59777-68-3
Catalog Number:
AG01AG0L
Molecular Formula:
C9H11NO4S
Molecular Weight:
229.2529
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Product Description
Catalog Number:
AG01AG0L
Chemical Name:
ethyl 3-sulfamoylbenzoate
CAS Number:
59777-68-3
Molecular Formula:
C9H11NO4S
Molecular Weight:
229.2529
MDL Number:
MFCD02711600
IUPAC Name:
ethyl 3-sulfamoylbenzoate
InChI:
InChI=1S/C9H11NO4S/c1-2-14-9(11)7-4-3-5-8(6-7)15(10,12)13/h3-6H,2H2,1H3,(H2,10,12,13)
InChI Key:
BKFKPPZXMYZMDJ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cccc(c1)S(=O)(=O)N
Properties
Complexity:
320  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.041g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
229.25g/mol
Monoisotopic Mass:
229.041g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
94.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6  
Literature
Title Journal
QSAR studies on benzene sulfonamide carbonic anhydrase inhibitors: need of hydrophobic parameter for topological modeling of binding constants of sulfonamides to human CA-II. Bioorganic & medicinal chemistry letters 20050215
Properties