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205587-00-4 | 2(3H)-Benzothiazolone, 6-(4-bromobenzoyl)-
CAS No: 205587-00-4 Catalog No: AG002A89 MDL No:
Product Description
Catalog Number:
AG002A89
Chemical Name:
2(3H)-Benzothiazolone, 6-(4-bromobenzoyl)-
CAS Number:
205587-00-4
Molecular Formula:
C14H8BrNO2S
Molecular Weight:
334.1878
IUPAC Name:
6-(4-bromobenzoyl)-3H-1,3-benzothiazol-2-one
InChI:
InChI=1S/C14H8BrNO2S/c15-10-4-1-8(2-5-10)13(17)9-3-6-11-12(7-9)19-14(18)16-11/h1-7H,(H,16,18)
InChI Key:
PELRSAOJKOMUES-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)C(=O)c1ccc2c(c1)sc(=O)[nH]2
Properties
Complexity:
382
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
332.946g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
334.187g/mol
Monoisotopic Mass:
332.946g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
71.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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