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82228-89-5 | 4-Formyl-1-methylpyridin-1-ium benzenesulfonate
CAS No: 82228-89-5 Catalog No: AG0035EM MDL No:MFCD08061351
Product Description
Catalog Number:
AG0035EM
Chemical Name:
4-Formyl-1-methylpyridin-1-ium benzenesulfonate
CAS Number:
82228-89-5
Molecular Formula:
C13H13NO4S
Molecular Weight:
279.3116
MDL Number:
MFCD08061351
IUPAC Name:
benzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde
InChI:
InChI=1S/C7H8NO.C6H6O3S/c1-8-4-2-7(6-9)3-5-8;7-10(8,9)6-4-2-1-3-5-6/h2-6H,1H3;1-5H,(H,7,8,9)/q+1;/p-1
InChI Key:
HSVLGIFAXFDLMU-UHFFFAOYSA-M
SMILES:
[O-]S(=O)(=O)c1ccccc1.O=Cc1cc[n+](cc1)C
Properties
Complexity:
265
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.057g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
279.31g/mol
Monoisotopic Mass:
279.057g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
86.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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