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100540-90-7 | Benzoic acid, 2,2'-dithiobis[5-bromo-
CAS No: 100540-90-7 Catalog No: AG0002A9 MDL No:
Product Description
Catalog Number:
AG0002A9
Chemical Name:
Benzoic acid, 2,2'-dithiobis[5-bromo-
CAS Number:
100540-90-7
Molecular Formula:
C14H8Br2O4S2
Molecular Weight:
464.1489
IUPAC Name:
5-bromo-2-[(4-bromo-2-carboxyphenyl)disulfanyl]benzoic acid
InChI:
InChI=1S/C14H8Br2O4S2/c15-7-1-3-11(9(5-7)13(17)18)21-22-12-4-2-8(16)6-10(12)14(19)20/h1-6H,(H,17,18)(H,19,20)
InChI Key:
JXGXPANQDSGHOH-UHFFFAOYSA-N
SMILES:
Brc1ccc(c(c1)C(=O)O)SSc1ccc(cc1C(=O)O)Br
Properties
Complexity:
386
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
463.821g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
464.142g/mol
Monoisotopic Mass:
461.823g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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