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189172-49-4 | 2-Furansulfonic acid, 5-[[(phenylmethyl)amino]methyl]-
CAS No: 189172-49-4 Catalog No: AG002HZ7 MDL No:
Product Description
Catalog Number:
AG002HZ7
Chemical Name:
2-Furansulfonic acid, 5-[[(phenylmethyl)amino]methyl]-
CAS Number:
189172-49-4
Molecular Formula:
C12H13NO4S
Molecular Weight:
267.3009
IUPAC Name:
5-[(benzylamino)methyl]furan-2-sulfonic acid
InChI:
InChI=1S/C12H13NO4S/c14-18(15,16)12-7-6-11(17-12)9-13-8-10-4-2-1-3-5-10/h1-7,13H,8-9H2,(H,14,15,16)
InChI Key:
XSELUGDRPCBUOQ-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)c1ccc(o1)CNCc1ccccc1
Properties
Complexity:
346
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
267.057g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
267.299g/mol
Monoisotopic Mass:
267.057g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
87.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.3
Literature
| Title | Journal |
|---|---|
| Carbonic anhydrase-encoded dynamic constitutional libraries: toward the discovery of isozyme-specific inhibitors. | Journal of medicinal chemistry 20090813 |
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