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Home Sulfos 5-ethylsulfonyloxy-3,3-dimethyl-2H-benzofuran

5-ethylsulfonyloxy-3,3-dimethyl-2H-benzofuran

CAS No.:
68505-69-1
Catalog Number:
AG0063AD
Molecular Formula:
C12H16O4S
Molecular Weight:
256.3180
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Product Description
Catalog Number:
AG0063AD
Chemical Name:
5-ethylsulfonyloxy-3,3-dimethyl-2H-benzofuran
CAS Number:
68505-69-1
Molecular Formula:
C12H16O4S
Molecular Weight:
256.3180
MDL Number:
MFCD01728672
IUPAC Name:
(3,3-dimethyl-2H-1-benzofuran-5-yl) ethanesulfonate
InChI:
InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3
InChI Key:
QGQSRQPXXMTJCM-UHFFFAOYSA-N
SMILES:
CCS(=O)(=O)Oc1ccc2c(c1)C(C)(C)CO2
EC Number:
270-925-4
UNII:
5E3V59Y698
Properties
Complexity:
369  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.077g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
256.316g/mol
Monoisotopic Mass:
256.077g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
61A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7  
Literature
Title Journal
Comparative study of human and mouse pregnane X receptor agonistic activity in 200 pesticides using in vitro reporter gene assays. Toxicology 20110227
Determination of the herbicide benfuresate by its photo-induced chemiluminescence using flow multicommutation methodology. Talanta 20080515
Flufenacet herbicide treatment phenocopies the fiddlehead mutant in Arabidopsis thaliana. Pest management science 20030801
Properties