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16102-99-1 | 2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-9,10-dioxo-4-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-, sodium salt (1:2)
CAS No: 16102-99-1 Catalog No: AG001VLC MDL No:
Product Description
Catalog Number:
AG001VLC
Chemical Name:
2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-9,10-dioxo-4-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-, sodium salt (1:2)
CAS Number:
16102-99-1
Molecular Formula:
C22H17N2Na2O11S3+
Molecular Weight:
627.5517
IUPAC Name:
disodium;1-amino-9,10-dioxo-4-[4-(2-sulfonatooxyethylsulfonyl)anilino]anthracene-2-sulfonate
InChI:
InChI=1S/C22H18N2O11S3.2Na/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-4-2-1-3-14(15)21(18)25)24-12-5-7-13(8-6-12)36(27,28)10-9-35-38(32,33)34;;/h1-8,11,24H,9-10,23H2,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
InChI Key:
JALBGZPFNQMHSM-UHFFFAOYSA-L
SMILES:
Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)[O-])Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O.[Na+].[Na+]
EC Number:
240-267-2
Properties
Complexity:
1200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
625.971g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
626.533g/mol
Monoisotopic Mass:
625.971g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
255A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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