1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde

2.1.2 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

2.1.3 InChI Key

HSVLGIFAXFDLMU-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C[N+]1=CC=C(C=C1)C=O.C1=CC=C(C=C1)S(=O)(=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 82228-89-5

2. 4-formyl-1-methyl-pyridinium Benzenesulfonate

3. 4-formyl-1-methylpyridin-1-ium Benzenesulfonate

4. Pyridinium, 4-formyl-1-methyl-, Benzenesulfonate

5. Benzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde

6. 4-formyl-1-methylpyridinium Benzenesulfo Nate

7. Schembl1323372

8. Dtxsid40431258

9. Act10371

10. Akos022172386

11. As-37777

12. 4-formyl-methylpyridinium Benzene Sulfonate

13. Db-016423

14. 4-formyl-1-methyl Pyridinium Benzensulfonate

15. 4-formyl-l-methyl Pyridinium Benzensulfonate

16. Cs-0020961

17. Ft-0641854

18. 4-formyl-1-methylpyridin-1-iumbenzenesulfonate

19. A840281

20. 4-formyl-1-methylpyridinium Benzenesulfonate, >=95.0%

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₃NO₄S
Molecular Weight	279.31 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	279.05652907 g/mol
Monoisotopic Mass	279.05652907 g/mol
Topological Polar Surface Area	86.5 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	265
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

CAS 82228-89-5