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126070-61-9 | 1,3-Cyclohexanedione, 2-[2-chloro-4-[(methylsulfonyl)oxy]benzoyl]-
CAS No: 126070-61-9 Catalog No: AG000R3A MDL No:
Product Description
Catalog Number:
AG000R3A
Chemical Name:
1,3-Cyclohexanedione, 2-[2-chloro-4-[(methylsulfonyl)oxy]benzoyl]-
CAS Number:
126070-61-9
Molecular Formula:
C14H13ClO6S
Molecular Weight:
344.7674
IUPAC Name:
[3-chloro-4-(2,6-dioxocyclohexanecarbonyl)phenyl] methanesulfonate
InChI:
InChI=1S/C14H13ClO6S/c1-22(19,20)21-8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
InChI Key:
VBWOBIVWBQSEAV-UHFFFAOYSA-N
SMILES:
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)OS(=O)(=O)C
Properties
Complexity:
563
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
344.012g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
344.762g/mol
Monoisotopic Mass:
344.012g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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