C.I. Food Yellow 3

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₁₆H₁₀N₂Na₂O₇S₂

Molecular Weight

452.4 g/mol

InChI Key

TXVRKNUZLYFDTJ-UHFFFAOYSA-L

1 2D Structure

C.I. Food Yellow 3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;6-oxo-5-[(4-sulfonatophenyl)hydrazinylidene]naphthalene-2-sulfonate

2.1.2 InChI

InChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,17H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2

2.1.3 InChI Key

TXVRKNUZLYFDTJ-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C1=CC(=CC=C1NN=C2C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

2.1.5 Isomeric SMILES

C1=CC(=CC=C1NN=C2C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

2.2 Create Date

2006-06-06

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₀N₂Na₂O₇S₂
Molecular Weight	452.4 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	451.97248157 g/mol
Monoisotopic Mass	451.97248157 g/mol
Topological Polar Surface Area	173 A^2
Heavy Atom Count	29
Formal Charge	0
Complexity	818
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	3