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119-74-4 | Benzenesulfonic acid, 5-amino-2-[2-[4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2-sulfophenyl]ethenyl]-
CAS No: 119-74-4 Catalog No: AG000OZS MDL No:
Product Description
Catalog Number:
AG000OZS
Chemical Name:
Benzenesulfonic acid, 5-amino-2-[2-[4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-2-sulfophenyl]ethenyl]-
CAS Number:
119-74-4
Molecular Formula:
C18H17N3O7S2
Molecular Weight:
451.4735
IUPAC Name:
5-amino-2-[(E)-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
InChI:
InChI=1S/C18H17N3O7S2/c1-11-8-18(22)21(20-11)15-7-5-13(17(10-15)30(26,27)28)3-2-12-4-6-14(19)9-16(12)29(23,24)25/h2-7,9-10H,8,19H2,1H3,(H,23,24,25)(H,26,27,28)/b3-2+
InChI Key:
OQZZKKAUSICVQC-NSCUHMNNSA-N
SMILES:
Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N1N=C(CC1=O)C
EC Number:
204-347-0
Properties
Complexity:
934
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
451.051g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
451.468g/mol
Monoisotopic Mass:
451.051g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
184A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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