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83804-03-9 | Benzenesulfonic acid,[(9,10-dihydro-1,4-dihydroxy-9,10-dioxo-2-anthracenyl)amino]-, monosodium salt(9CI)
CAS No: 83804-03-9 Catalog No: AG004S8E MDL No:
Product Description
Catalog Number:
AG004S8E
Chemical Name:
Benzenesulfonic acid,[(9,10-dihydro-1,4-dihydroxy-9,10-dioxo-2-anthracenyl)amino]-, monosodium salt(9CI)
CAS Number:
83804-03-9
Molecular Formula:
C20H12NNaO7S
Molecular Weight:
433.3665
IUPAC Name:
sodium;2-[(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)amino]benzenesulfonate
InChI:
InChI=1S/C20H13NO7S.Na/c22-14-9-13(21-12-7-3-4-8-15(12)29(26,27)28)20(25)17-16(14)18(23)10-5-1-2-6-11(10)19(17)24;/h1-9,21-22,25H,(H,26,27,28);/q;+1/p-1
InChI Key:
XRJQTPJBHNHQGO-UHFFFAOYSA-M
SMILES:
Oc1c(cc(c2c1C(=O)c1ccccc1C2=O)O)Nc1ccccc1S(=O)(=O)[O-].[Na+]
EC Number:
280-925-6
Properties
Complexity:
770
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
433.023g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
433.366g/mol
Monoisotopic Mass:
433.023g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
152A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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