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Ponceau S For Synthesis

CAT: 1507-205800100Size: 100 mgDry Ice: NoHazardous: No
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CAS Number
6226-79-5
HSN Code
32049000

Chemical Information

Ponceau S

Ponceau S is an organic sodium salt that is the tetrasodium salt of 3-hydroxy-4-({2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl}diazenyl)naphthalene-2,7-disulfonic acid. It has a role as a fluorochrome and a histological dye. It is an organic sodium salt and an organosulfonate salt. It contains a Ponceau S(4-).

CAS Number6226-79-5
PubChem CID2723873
IUPAC Nametetrasodium;3-hydroxy-4-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-2,7-disulfonate
Molecular FormulaC22H12N4Na4O13S4
Molecular Weight760.6
Topological Polar Surface Area332
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count17
Rotatable Bond Count4
Heavy Atom Count47
Formal Charge0
Complexity1430
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C22H16N4O13S4.4Na/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30;;;;/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39);;;;/q;4*+1/p-4
InChIKey
KQHKSGRIBYJYFX-UHFFFAOYSA-J
Chemical Structure
2D Structure
2D structure of Ponceau S
CAS: 6226-79-5
CID: 2723873
Formula: C22H12N4Na4O13S4
MW: 760.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight760.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count17
Rotatable Bond Count4
Exact Mass759.8874483
Monoisotopic Mass759.8874483
Topological Polar Surface Area332 Ų
Heavy Atom Count47
Formal Charge0
Complexity1430
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count5
Compound Is CanonicalizedYes

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02058 00100Ponceau S For Synthesis
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