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175171-43-4 | Benzenesulfonic acid, 5-(acetylamino)-2-[2-[4-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-2-sulfophenyl]ethenyl]-, disodium salt (9CI)
CAS No: 175171-43-4 Catalog No: AG0020DK MDL No:
Product Description
Catalog Number:
AG0020DK
Chemical Name:
Benzenesulfonic acid, 5-(acetylamino)-2-[2-[4-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-2-sulfophenyl]ethenyl]-, disodium salt (9CI)
CAS Number:
175171-43-4
Molecular Formula:
C40H30N4Na2O18S4
Molecular Weight:
1028.9217
IUPAC Name:
disodium;5-acetamido-2-[(E)-2-[4-(2,5-dioxopyrrol-1-yl)-2-sulfonatophenyl]ethenyl]benzenesulfonate
InChI:
InChI=1S/C20H16N2O9S2.2Na/c1-12(23)21-15-6-4-13(17(10-15)32(26,27)28)2-3-14-5-7-16(11-18(14)33(29,30)31)22-19(24)8-9-20(22)25;;/h2-11H,1H3,(H,21,23)(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2/b3-2+;;
InChI Key:
RXABKOPYTITKNU-WTVBWJGASA-L
SMILES:
CC(=O)Nc1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)O)N1C(=O)C=CC1=O.CC(=O)Nc1ccc(c(c1)S(=O)(=O)[O-])C=Cc1ccc(cc1S(=O)(=O)O)N1C(=O)C=CC1=O.[Na+].[Na+]
Properties
Complexity:
1030
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
535.994g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
536.437g/mol
Monoisotopic Mass:
535.994g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
198A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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