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85252-31-9 | Benzenesulfonicacid, 4-[[4-[(nitrophenyl)amino]phenyl]azo]-, monosodium salt (9CI)
CAS No: 85252-31-9 Catalog No: AG004V7M MDL No:
Product Description
Catalog Number:
AG004V7M
Chemical Name:
Benzenesulfonicacid, 4-[[4-[(nitrophenyl)amino]phenyl]azo]-, monosodium salt (9CI)
CAS Number:
85252-31-9
Molecular Formula:
C18H13N4NaO5S
Molecular Weight:
420.3744
IUPAC Name:
sodium;4-[[4-(N-nitroanilino)phenyl]diazenyl]benzenesulfonate
InChI:
InChI=1S/C18H14N4O5S.Na/c23-22(24)21(16-4-2-1-3-5-16)17-10-6-14(7-11-17)19-20-15-8-12-18(13-9-15)28(25,26)27;/h1-13H,(H,25,26,27);/q;+1/p-1
InChI Key:
IUBFHWFPJDBGKN-UHFFFAOYSA-M
SMILES:
[O-][N+](=O)N(c1ccccc1)c1ccc(cc1)N=Nc1ccc(cc1)S(=O)(=O)[O-].[Na+]
EC Number:
286-548-3
Properties
Complexity:
625
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
420.05g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
420.375g/mol
Monoisotopic Mass:
420.05g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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