potassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate

C13H10ClKN2O4S — CID 165360477

IUPACpotassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
SMILESCOc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)[O-])n1.[K+]
InChIInChI=1S/C13H11ClN2O4S.K/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);/q;+1/p-1
InChIKeyKWNSTEUXFOEPSS-UHFFFAOYSA-M
MW364.85 g/mol
LogP-1.33
Rot. Bonds5

About potassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate

potassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate (PubChem CID 165360477) has the molecular formula C13H10ClKN2O4S and a molecular weight of 364.85 g/mol. Its IUPAC name is potassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate.

Molecular Properties

Compound Namepotassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
PubChem CID165360477
Molecular FormulaC13H10ClKN2O4S
Molecular Weight364.85 g/mol
Exact Mass363.97
IUPAC Namepotassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
SMILESCOc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)[O-])n1.[K+]
InChIInChI=1S/C13H11ClN2O4S.K/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);/q;+1/p-1
InChIKeyKWNSTEUXFOEPSS-UHFFFAOYSA-M
XLogP-1.33
TPSA84.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 5-1.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of potassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
The IUPAC name of potassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate (CID 165360477) is potassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate.
What is the SMILES notation for potassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
The canonical SMILES for potassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate is COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)[O-])n1.[K+].
What is the InChIKey of potassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
The InChIKey is KWNSTEUXFOEPSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11ClN2O4S.K/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);/q;+1/p-1.
What are the key properties of potassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
potassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate has a molecular weight of 364.85 g/mol, XLogP of -1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate is sourced from PubChem (CID 165360477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).