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

C13H10ClN2NaO4S — CID 23682187

IUPACsodium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
SMILESCOc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)[O-])n1.[Na+]
InChIInChI=1S/C13H11ClN2O4S.Na/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
InChIKeyCNILNQMBAHKMFS-UHFFFAOYSA-M
MW348.74 g/mol
LogP-1.33
Rot. Bonds5

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

sodium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate (PubChem CID 23682187) has the molecular formula C13H10ClN2NaO4S and a molecular weight of 348.74 g/mol. Its IUPAC name is sodium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate.

Molecular Properties

Compound Namesodium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
PubChem CID23682187
Molecular FormulaC13H10ClN2NaO4S
Molecular Weight348.74 g/mol
Exact Mass347.99
IUPAC Namesodium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate
SMILESCOc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)[O-])n1.[Na+]
InChIInChI=1S/C13H11ClN2O4S.Na/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
InChIKeyCNILNQMBAHKMFS-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 ≤ 500348.74
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 sodium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
The IUPAC name of sodium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate (CID 23682187) is sodium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate.
What is the SMILES notation for sodium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
The canonical SMILES for sodium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate is COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)[O-])n1.[Na+].
What is the InChIKey of sodium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
The InChIKey is CNILNQMBAHKMFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11ClN2O4S.Na/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 sodium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate?
sodium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate has a molecular weight of 348.74 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 sodium 2-chloro-6-(4,6-dimethoxypyrimidin-2-yl)sulfanylbenzoate is sourced from PubChem (CID 23682187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).