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15898-43-8 | Benzenesulfinic acid, 4-(acetylamino)-, sodium salt (1:1)
CAS No: 15898-43-8 Catalog No: AG001R2O MDL No:MFCD00054648
Product Description
Catalog Number:
AG001R2O
Chemical Name:
Benzenesulfinic acid, 4-(acetylamino)-, sodium salt (1:1)
CAS Number:
15898-43-8
Molecular Formula:
C8H8NNaO3S
Molecular Weight:
221.2088
MDL Number:
MFCD00054648
IUPAC Name:
sodium;4-acetamidobenzenesulfinate
InChI:
InChI=1S/C8H9NO3S.Na/c1-6(10)9-7-2-4-8(5-3-7)13(11)12;/h2-5H,1H3,(H,9,10)(H,11,12);/q;+1/p-1
InChI Key:
CPCFZBOTLAEGND-UHFFFAOYSA-M
SMILES:
CC(=O)Nc1ccc(cc1)S(=O)[O-].[Na+]
Properties
Complexity:
217
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.012g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
221.206g/mol
Monoisotopic Mass:
221.012g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
88.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Design and synthesis of benzoic acid derivatives as influenza neuraminidase inhibitors using structure-based drug design. | Journal of medicinal chemistry 19971205 |
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