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126497-13-0 | 2,5-Cyclohexadiene-1,4-dione, 2-[(4-methylphenyl)sulfinyl]-
CAS No: 126497-13-0 Catalog No: AG000SUK MDL No:
Product Description
Catalog Number:
AG000SUK
Chemical Name:
2,5-Cyclohexadiene-1,4-dione, 2-[(4-methylphenyl)sulfinyl]-
CAS Number:
126497-13-0
Molecular Formula:
C13H10O3S
Molecular Weight:
246.2817
IUPAC Name:
2-(4-methylphenyl)sulfinylcyclohexa-2,5-diene-1,4-dione
InChI:
InChI=1S/C13H10O3S/c1-9-2-5-11(6-3-9)17(16)13-8-10(14)4-7-12(13)15/h2-8H,1H3
InChI Key:
QNGGYUIDBHXGGO-UHFFFAOYSA-N
SMILES:
O=C1C=CC(=O)C=C1S(=O)c1ccc(cc1)C
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.035g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
246.28g/mol
Monoisotopic Mass:
246.035g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
70.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
Literature
| Title | Journal |
|---|---|
| One-step versus stepwise mechanism in protonated amino acid-promoted electron-transfer reduction of a quinone by electron donors and two-electron reduction by a dihydronicotinamide adenine dinucleotide analogue. Interplay between electron transfer and hydrogen bonding. | Journal of the American Chemical Society 20080430 |
| Accelerating and decelerating effects of metal ions on electron-transfer reduction of quinones as a function of temperature and binding modes of metal ions to semiquinone radical anions. | Chemistry (Weinheim an der Bergstrasse, Germany) 20080101 |
| A mechanistic dichotomy in scandium ion-promoted hydride transfer of an NADH analogue: delicate balance between one-step hydride-transfer and electron-transfer pathways. | Journal of the American Chemical Society 20061122 |
| Synthesis and dienophilic behavior of (S)-2-cyano-3-(p-tolylsulfinyl)-1,4- benzoquinone. | The Journal of organic chemistry 20040220 |
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