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SPADNS extrapure AR, ACS

CAT: 0565-47886-01Size: 1 gDry Ice: NoHazardous: No
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Description
Part A
CAS Number
23647-14-5
Storage Temperature
Room Temperature

Chemical Information

Spadns
CAS Number23647-14-5
PubChem CID90221
IUPAC Nametrisodium;4,5-dihydroxy-3-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
Molecular FormulaC16H9N2Na3O11S3
Molecular Weight570.4
Topological Polar Surface Area262
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count2
Heavy Atom Count35
Formal Charge0
Complexity979
SMILES
C1=CC(=CC=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])O)O)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI
InChI=1S/C16H12N2O11S3.3Na/c19-12-7-11(31(24,25)26)5-8-6-13(32(27,28)29)15(16(20)14(8)12)18-17-9-1-3-10(4-2-9)30(21,22)23;;;/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3
InChIKey
AEHGQXKBQBMQEK-UHFFFAOYSA-K
Chemical Structure
2D Structure
2D structure of Spadns
CAS: 23647-14-5
CID: 90221
Formula: C16H9N2Na3O11S3
MW: 570.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight570.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count2
Exact Mass569.90615547
Monoisotopic Mass569.90615547
Topological Polar Surface Area262 Ų
Heavy Atom Count35
Formal Charge0
Complexity979
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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