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117-13-5 | 1,6-Anthracenedisulfonic acid, 5-amino-8-bromo-9,10-dihydro-9,10-dioxo-
CAS No: 117-13-5 Catalog No: AG000DHT MDL No:
Product Description
Catalog Number:
AG000DHT
Chemical Name:
1,6-Anthracenedisulfonic acid, 5-amino-8-bromo-9,10-dihydro-9,10-dioxo-
CAS Number:
117-13-5
Molecular Formula:
C14H8BrNO8S2
Molecular Weight:
462.2492
IUPAC Name:
5-amino-8-bromo-9,10-dioxoanthracene-1,6-disulfonic acid
InChI:
InChI=1S/C14H8BrNO8S2/c15-6-4-8(26(22,23)24)12(16)11-10(6)14(18)9-5(13(11)17)2-1-3-7(9)25(19,20)21/h1-4H,16H2,(H,19,20,21)(H,22,23,24)
InChI Key:
OEBFYWPAABOJCP-UHFFFAOYSA-N
SMILES:
Brc1cc(c(c2c1C(=O)c1c(C2=O)cccc1S(=O)(=O)O)N)S(=O)(=O)O
EC Number:
204-176-1
Properties
Complexity:
830
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
460.887g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
462.241g/mol
Monoisotopic Mass:
460.887g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
186A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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