CAS 116091-63-5

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Also known as: 116091-63-5, 5-acetonyl-2-methoxybenzene sulfonamide, 5-acetonyl-2-methoxybenzenesulfonamide, Benzenesulfonamide, 2-methoxy-5-(2-oxopropyl)-, 5-(2-oxypropyl)-2-methoxy benzene sulphonamide, 2-methoxy-5-(2-oxopropyl)benzene-1-sulfonamide

Molecular Formula

C₁₀H₁₃NO₄S

Molecular Weight

243.28 g/mol

InChI Key

MQQJFLHZXQRKKJ-UHFFFAOYSA-N

1 2D Structure

CAS 116091-63-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-methoxy-5-(2-oxopropyl)benzenesulfonamide

2.1.2 InChI

InChI=1S/C10H13NO4S/c1-7(12)5-8-3-4-9(15-2)10(6-8)16(11,13)14/h3-4,6H,5H2,1-2H3,(H2,11,13,14)

2.1.3 InChI Key

MQQJFLHZXQRKKJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)CC1=CC(=C(C=C1)OC)S(=O)(=O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 116091-63-5

2. 5-acetonyl-2-methoxybenzene Sulfonamide

3. 5-acetonyl-2-methoxybenzenesulfonamide

4. Benzenesulfonamide, 2-methoxy-5-(2-oxopropyl)-

5. 5-(2-oxypropyl)-2-methoxy Benzene Sulphonamide

6. 2-methoxy-5-(2-oxopropyl)benzene-1-sulfonamide

7. 2-methoxy-5-(2-oxo-propyl)benzenesulfonamide

8. Mfcd07782136

9. Nadifloxacin Api

10. 2-methoxy-5-(2-oxopropyl)phenylsulfonamide

11. Benzenesulfonamide,2-methoxy-5-(2-oxopropyl)-

12. Ec 601-411-3

13. Schembl48765

14. Dtxsid60557085

15. Act01905

16. Bcp15013

17. Zinc21986557

18. Akos015837670

19. Ac-5616

20. Cs-w022283

21. Ds-1761

22. Sb30941

23. Sy021405

24. Db-041303

25. Ft-0642827

26. 2-methoxy-5-(2-oxo-propyl)-benzenesulfonamide

27. 2-methoxy-5-(2-oxopropyl)-benzene Sulfonamide

28. O10817

29. 091m635

30. A803554

31. J-003381

32. 2-methoxy-5-(2-oxo-propyl)benzenesulfonamide, Aldrichcpr

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₃NO₄S
Molecular Weight	243.28 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	243.05652907 g/mol
Monoisotopic Mass	243.05652907 g/mol
Topological Polar Surface Area	94.8 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	346
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	1