Orange B free acid structure

Orange B free acid

4-[[5-ethoxycarbonyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid

CAS: 732922-62-2
Molecular Formula C22H18N4O9S2
Molecular Weight 546.5 g/mol
LogP 2.6
Topological Polar Surface Area 209.0 A2
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 12
Rotatable Bonds 8
Exact Mass 546.0515
Heavy Atoms 37
Complexity 1170.0

Chemical Identifiers

CAS Number 732922-62-2
SMILES CCOC(=O)C1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O)N=NC3=CC=C(C4=CC=CC=C43)S(=O)(=O)O
InChIKey CZKAWHARUCUKNT-UHFFFAOYSA-N

📖 Product Overview

Orange B free acid (CAS: 732922-62-2) is a chemical compound with molecular formula C22H18N4O9S2 and molecular weight 546.5 g/mol. Its IUPAC systematic name is 4-[[5-ethoxycarbonyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic acid. LogP 2.6 Topological Polar Surface Area 209.0 A2 Hydrogen Bond Donors 3 Hydrogen Bond Acceptors 12 Rotatable Bonds 8 Exact Mass 546.0515 Heavy Atoms 37 Complexity 1170.0 InChI Key: CZKAWHARUCUKNT-UHFFFAOYSA-N. SMILES: CCOC(=O)C1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O)N=NC3=CC=C(C4=CC=CC=C43)S(=O)(=O)O.

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