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5446-77-5 | Benzoic acid, 4-(aminosulfonyl)-, ethyl ester
CAS No: 5446-77-5 Catalog No: AG01FAHY MDL No:
Product Description
Catalog Number:
AG01FAHY
Chemical Name:
Benzoic acid, 4-(aminosulfonyl)-, ethyl ester
CAS Number:
5446-77-5
Molecular Formula:
C9H11NO4S
Molecular Weight:
229.2529
IUPAC Name:
ethyl 4-sulfamoylbenzoate
InChI:
InChI=1S/C9H11NO4S/c1-2-14-9(11)7-3-5-8(6-4-7)15(10,12)13/h3-6H,2H2,1H3,(H2,10,12,13)
InChI Key:
DFTXGSKTFDBVQM-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)S(=O)(=O)N
NSC Number:
17131
Properties
Complexity:
312
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:
1.2
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 |
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