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25912-94-1 | 2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[(4-methylphenyl)amino]-9,10-dioxo-
CAS No: 25912-94-1 Catalog No: AG002R0Q MDL No:
Product Description
Catalog Number:
AG002R0Q
Chemical Name:
2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-4-[(4-methylphenyl)amino]-9,10-dioxo-
CAS Number:
25912-94-1
Molecular Formula:
C21H16N2O5S
Molecular Weight:
408.4271
IUPAC Name:
1-amino-4-(4-methylanilino)-9,10-dioxoanthracene-2-sulfonic acid
InChI:
InChI=1S/C21H16N2O5S/c1-11-6-8-12(9-7-11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)
InChI Key:
BSXYUOSITLGJAD-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O
EC Number:
247-339-2
Properties
Complexity:
756
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
408.078g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
408.428g/mol
Monoisotopic Mass:
408.078g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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