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16893-48-4 | Benzenesulfonic acid, 4-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[1-(2,5-dichloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-
CAS No: 16893-48-4 Catalog No: AG001YEF MDL No:
Product Description
Catalog Number:
AG001YEF
Chemical Name:
Benzenesulfonic acid, 4-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[1-(2,5-dichloro-4-sulfophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]-
CAS Number:
16893-48-4
Molecular Formula:
C25H18Cl3N9O10S3
Molecular Weight:
807.0187
IUPAC Name:
2,5-dichloro-4-[4-[[5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
InChI:
InChI=1S/C25H18Cl3N9O10S3/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(4-7-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-2-5-14(6-3-12)48(39,40)41/h2-10,21H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33)
InChI Key:
SDNMRBNQFIJFSV-UHFFFAOYSA-N
SMILES:
Clc1nc(nc(n1)Nc1ccc(cc1)S(=O)(=O)O)Nc1ccc(c(c1)N=NC1C(=NN(C1=O)c1cc(Cl)c(cc1Cl)S(=O)(=O)O)C)S(=O)(=O)O
EC Number:
240-932-7
Properties
Complexity:
1640
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
804.94g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
807.002g/mol
Monoisotopic Mass:
804.94g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
308A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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