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24057-28-1 | Pyridin-1-ium 4-methylbenzenesulfonate
CAS No: 24057-28-1 Catalog No: AG003U2P MDL No:MFCD00013108
Product Description
Catalog Number:
AG003U2P
Chemical Name:
Pyridin-1-ium 4-methylbenzenesulfonate
CAS Number:
24057-28-1
Molecular Formula:
C12H13NO3S
Molecular Weight:
251.3015
MDL Number:
MFCD00013108
IUPAC Name:
4-methylbenzenesulfonate;pyridin-1-ium
InChI:
InChI=1S/C7H8O3S.C5H5N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-4-6-5-3-1/h2-5H,1H3,(H,8,9,10);1-5H
InChI Key:
ZDYVRSLAEXCVBX-UHFFFAOYSA-N
SMILES:
c1ccc[nH+]c1.Cc1ccc(cc1)S(=O)(=O)[O-]
EC Number:
246-002-7
Properties
Complexity:
224
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.062g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
251.3g/mol
Monoisotopic Mass:
251.062g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
79.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Design, synthesis and in vitro evaluation of pyridinium ion based cyclase inhibitors and antifungal agents. | Bioorganic & medicinal chemistry 19960101 |
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