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Sinalbin Potassium Salt Reference Standard Grade, 98%

CAT: 0565-90677Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0565-90677Size:10 mg
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Description
Part B
CAS Number
16411-05-5
Storage Temperature
2 - 8°C

Chemical Information

Sinalbin potassium salt
CAS Number16411-05-5
PubChem CID155904056
IUPAC Namepotassium [(E)-[2-(4-hydroxyphenyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate
Molecular FormulaC14H18KNO10S2
Molecular Weight463.5
Topological Polar Surface Area223
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity608
SMILES
C1=CC(=CC=C1C/C(=N\OS(=O)(=O)[O-])/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O.[K+]
InChI
InChI=1S/C14H19NO10S2.K/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7;/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23);/q;+1/p-1/b15-10+;/t9-,11-,12+,13-,14+;/m1./s1
InChIKey
LAMNAIMKLRHPRP-XLUSCXMISA-M
Chemical Structure
2D Structure
2D structure of Sinalbin potassium salt
CAS: 16411-05-5
CID: 155904056
Formula: C14H18KNO10S2
MW: 463.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight463.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass463.00091960
Monoisotopic Mass463.00091960
Topological Polar Surface Area223 Ų
Heavy Atom Count28
Formal Charge0
Complexity608
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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