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71411-71-7 | Benzenesulfonic acid,2-[[(4-amino-9,10-dihydro-9,10-dioxo-1-anthracenyl)amino]sulfonyl]-5-methyl-
CAS No: 71411-71-7 Catalog No: AG005IYR MDL No:
Product Description
Catalog Number:
AG005IYR
Chemical Name:
Benzenesulfonic acid,2-[[(4-amino-9,10-dihydro-9,10-dioxo-1-anthracenyl)amino]sulfonyl]-5-methyl-
CAS Number:
71411-71-7
Molecular Formula:
C21H16N2O7S2
Molecular Weight:
472.4909
IUPAC Name:
2-[(4-amino-9,10-dioxoanthracen-1-yl)sulfamoyl]-5-methylbenzenesulfonic acid
InChI:
InChI=1S/C21H16N2O7S2/c1-11-6-9-16(17(10-11)32(28,29)30)31(26,27)23-15-8-7-14(22)18-19(15)21(25)13-5-3-2-4-12(13)20(18)24/h2-10,23H,22H2,1H3,(H,28,29,30)
InChI Key:
JHWMOBMLOQRENP-UHFFFAOYSA-N
SMILES:
Cc1ccc(c(c1)S(=O)(=O)O)S(=O)(=O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N
EC Number:
275-375-9
Properties
Complexity:
969
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
472.04g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
472.486g/mol
Monoisotopic Mass:
472.04g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
178A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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