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89478-02-4 | 1,4-Naphthalenedione, 2-[(4-bromophenyl)thio]-
CAS No: 89478-02-4 Catalog No: AG0041VL MDL No:
Product Description
Catalog Number:
AG0041VL
Chemical Name:
1,4-Naphthalenedione, 2-[(4-bromophenyl)thio]-
CAS Number:
89478-02-4
Molecular Formula:
C16H9BrO2S
Molecular Weight:
345.2105
IUPAC Name:
2-(4-bromophenyl)sulfanylnaphthalene-1,4-dione
InChI:
InChI=1S/C16H9BrO2S/c17-10-5-7-11(8-6-10)20-15-9-14(18)12-3-1-2-4-13(12)16(15)19/h1-9H
InChI Key:
QPDSQLFAHOLRCE-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)SC1=CC(=O)c2c(C1=O)cccc2
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
343.951g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
345.21g/mol
Monoisotopic Mass:
343.951g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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