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Acid Yellow 29

CAT: 0024-sc-291827Size: 10 gDry Ice: NoHazardous: No
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CAT#:0024-sc-291827Size:10 g
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CAS Number
6359-91-7

Chemical Information

Sodium 3-chloro-4-(5-hydroxy-3-methyl-4-(3-(phenylaminosulphonyl)phenylazo)-1H-pyrazole-1-yl)benzenesulphonate
CAS Number6359-91-7
PubChem CID135565306
IUPAC Namesodium 4-chloro-3-[5-methyl-3-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonate
Molecular FormulaC22H17ClN5NaO6S2
Molecular Weight570.0
Topological Polar Surface Area177
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity1100
SMILES
CC1=C(C(=O)N(N1)C2=C(C=CC(=C2)S(=O)(=O)[O-])Cl)N=NC3=CC(=CC=C3)S(=O)(=O)NC4=CC=CC=C4.[Na+]
InChI
InChI=1S/C22H18ClN5O6S2.Na/c1-14-21(22(29)28(26-14)20-13-18(36(32,33)34)10-11-19(20)23)25-24-16-8-5-9-17(12-16)35(30,31)27-15-6-3-2-4-7-15;/h2-13,26-27H,1H3,(H,32,33,34);/q;+1/p-1
InChIKey
QSMNSXVGDBEELY-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Sodium 3-chloro-4-(5-hydroxy-3-methyl-4-(3-(phenylaminosulphonyl)phenylazo)-1H-pyrazole-1-yl)benzenesulphonate
CAS: 6359-91-7
CID: 135565306
Formula: C22H17ClN5NaO6S2
MW: 570.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight570.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass569.0206476
Monoisotopic Mass569.0206476
Topological Polar Surface Area177 Ų
Heavy Atom Count37
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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