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825-44-5 | Benzo[b]thiophene 1,1-dioxide
CAS No: 825-44-5 Catalog No: AG003URU MDL No:MFCD00052178
Product Description
Catalog Number:
AG003URU
Chemical Name:
Benzo[b]thiophene 1,1-dioxide
CAS Number:
825-44-5
Molecular Formula:
C8H6O2S
Molecular Weight:
166.1970
MDL Number:
MFCD00052178
IUPAC Name:
1-benzothiophene 1,1-dioxide
InChI:
InChI=1S/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H
InChI Key:
FRJNKYGTHPUSJR-UHFFFAOYSA-N
SMILES:
O=S1(=O)C=Cc2c1cccc2
EC Number:
212-544-8
NSC Number:
82162
Properties
Complexity:
271
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
166.009g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
166.194g/mol
Monoisotopic Mass:
166.009g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
42.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
Literature
| Title | Journal |
|---|---|
| In situ preparation of highly fluorescent dyes upon photoirradiation. | Journal of the American Chemical Society 20110831 |
| Structure-based design, synthesis, and biological evaluation of 1,1-dioxoisothiazole and benzo[b]thiophene-1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase. | Bioorganic & medicinal chemistry letters 20080715 |
| A computational study of the formation and dimerization of benzothiet-2-one. | Organic letters 20080117 |
| Lead discovery of alpha,beta-unsaturated sulfones from a combinatorial library as inhibitors of inducible VCAM-1 expression. | Bioorganic & medicinal chemistry letters 20030224 |
| Purification and characterization of the monooxygenase catalyzing sulfur-atom specific oxidation of dibenzothiophene and benzothiophene from the thermophilic bacterium Paenibacillus sp. strain A11-2. | Applied microbiology and biotechnology 20021001 |
| Biodesulfurization of naphthothiophene and benzothiophene through selective cleavage of carbon-sulfur bonds by Rhodococcus sp. strain WU-K2R. | Applied and environmental microbiology 20020801 |
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