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(2,3-Dichlorophenyl) alpha-Glucosinolate Potassium Salt

CAT: 0572-TRC-D438965-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D438965-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2162146-36-1
Hazard Statement
No Data Available
Smiles
OC[C@H]1O[C@H](S\C(=N/OS(=O)(=O)O[K])\c2cccc(Cl)c2Cl)[C@H](O)[C@@H](O)[C@@H]1O
Molecular Formula
C13 H14 Cl2 K N O9 S2
Molecular Weight
502.386
InChI
InChI=1S/C13H15Cl2NO9S2.K/c14-6-3-1-2-5(8(6)15)12(16-25-27(21,22)23)26-13-11(20)10(19)9(18)7(4-17)24-13;/h1-3,7,9-11,13,17-20H,4H2,(H,21,22,23);/q;+1/p-1/b16-12-;/t7-,9-,10+,11-,13-;/m1./s1
Additionnal Information
IUPAC name: [(Z)-[(2,3-dichlorophenyl)-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]amino]oxysulfonyloxypotassium
Shipping Conditions
Room Temperature

Chemical Information

potassium [(Z)-[(2,3-dichlorophenyl)-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]amino] sulfate
CAS Number2162146-36-1
PubChem CID172953010
IUPAC Namepotassium [(Z)-[(2,3-dichlorophenyl)-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]amino] sulfate
Molecular FormulaC13H14Cl2KNO9S2
Molecular Weight502.4
Topological Polar Surface Area203
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity638
SMILES
C1=CC(=C(C(=C1)Cl)Cl)/C(=N/OS(=O)(=O)[O-])/S[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O.[K+]
InChI
InChI=1S/C13H15Cl2NO9S2.K/c14-6-3-1-2-5(8(6)15)12(16-25-27(21,22)23)26-13-11(20)10(19)9(18)7(4-17)24-13;/h1-3,7,9-11,13,17-20H,4H2,(H,21,22,23);/q;+1/p-1/b16-12-;/t7-,9-,10+,11-,13-;/m1./s1
InChIKey
KJSVLGNCOPPKCJ-XALMTWRLSA-M
Chemical Structure
2D Structure
2D structure of potassium [(Z)-[(2,3-dichlorophenyl)-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylmethylidene]amino] sulfate
CAS: 2162146-36-1
CID: 172953010
Formula: C13H14Cl2KNO9S2
MW: 502.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass500.9124102
Monoisotopic Mass500.9124102
Topological Polar Surface Area203 Ų
Heavy Atom Count28
Formal Charge0
Complexity638
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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