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182133-09-1 | Benzo[b]thiophene, 3-bromo-2-(4-methoxyphenyl)-6-(phenylmethoxy)-, 1-oxide
CAS No: 182133-09-1 Catalog No: AG0023E5 MDL No:
Product Description
Catalog Number:
AG0023E5
Chemical Name:
Benzo[b]thiophene, 3-bromo-2-(4-methoxyphenyl)-6-(phenylmethoxy)-, 1-oxide
CAS Number:
182133-09-1
Molecular Formula:
C22H17BrO3S
Molecular Weight:
441.3376
IUPAC Name:
3-bromo-2-(4-methoxyphenyl)-6-phenylmethoxy-1-benzothiophene 1-oxide
InChI:
InChI=1S/C22H17BrO3S/c1-25-17-9-7-16(8-10-17)22-21(23)19-12-11-18(13-20(19)27(22)24)26-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChI Key:
VZPGAWHBBWVNLJ-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1c(Br)c2c(s1=O)cc(cc2)OCc1ccccc1
Properties
Complexity:
564
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
440.008g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
441.339g/mol
Monoisotopic Mass:
440.008g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
54.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.1
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