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Ponceau SX

CAT: 0024-sc-489788Size: 25 gDry Ice: NoHazardous: No
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CAT#:0024-sc-489788Size:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4548-53-2

Chemical Information

FD&C Red 4

See also: C.I. Food Red 1 (annotation moved to).

CAS Number4548-53-2
PubChem CID62542
IUPAC Namedisodium;3-[(2,4-dimethyl-5-sulfonatophenyl)diazenyl]-4-hydroxynaphthalene-1-sulfonate
Molecular FormulaC18H14N2Na2O7S2
Molecular Weight480.4
Topological Polar Surface Area176
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Heavy Atom Count31
Formal Charge0
Complexity791
SMILES
CC1=CC(=C(C=C1N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)[O-])O)S(=O)(=O)[O-])C.[Na+].[Na+]
InChI
InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2
InChIKey
ONTQJDKFANPPKK-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of FD&C Red 4
CAS: 4548-53-2
CID: 62542
Formula: C18H14N2Na2O7S2
MW: 480.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Exact Mass480.00378170
Monoisotopic Mass480.00378170
Topological Polar Surface Area176 Ų
Heavy Atom Count31
Formal Charge0
Complexity791
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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