sodium 5-(4-chlorophenyl)sulfanylpyridine-2-carboxylate

C12H7ClNNaO2S — CID 23711158

IUPACsodium 5-(4-chlorophenyl)sulfanylpyridine-2-carboxylate
SMILESO=C([O-])c1ccc(Sc2ccc(Cl)cc2)cn1.[Na+]
InChIInChI=1S/C12H8ClNO2S.Na/c13-8-1-3-9(4-2-8)17-10-5-6-11(12(15)16)14-7-10;/h1-7H,(H,15,16);/q;+1/p-1
InChIKeyBOIMSDXOVWBVHR-UHFFFAOYSA-M
MW287.70 g/mol
LogP-0.75
Rot. Bonds3

About sodium 5-(4-chlorophenyl)sulfanylpyridine-2-carboxylate

sodium 5-(4-chlorophenyl)sulfanylpyridine-2-carboxylate (PubChem CID 23711158) has the molecular formula C12H7ClNNaO2S and a molecular weight of 287.70 g/mol. Its IUPAC name is sodium 5-(4-chlorophenyl)sulfanylpyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 5-(4-chlorophenyl)sulfanylpyridine-2-carboxylate
PubChem CID23711158
Molecular FormulaC12H7ClNNaO2S
Molecular Weight287.70 g/mol
Exact Mass286.98
IUPAC Namesodium 5-(4-chlorophenyl)sulfanylpyridine-2-carboxylate
SMILESO=C([O-])c1ccc(Sc2ccc(Cl)cc2)cn1.[Na+]
InChIInChI=1S/C12H8ClNO2S.Na/c13-8-1-3-9(4-2-8)17-10-5-6-11(12(15)16)14-7-10;/h1-7H,(H,15,16);/q;+1/p-1
InChIKeyBOIMSDXOVWBVHR-UHFFFAOYSA-M
XLogP-0.75
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 5-0.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze sodium 5-(4-chlorophenyl)sulfanylpyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Chloropyridine-2-carboxylic acid
CID 230890
S-(4-chlorophenyl) pyridine-2-carbothioate
CID 901068
Methyl 4-[(2,3-dichlorophenyl)sulfanyl]-2-pyridinecarboxylate
CID 1476824
Methyl 5-(methylsulfanyl)-2-pyridinecarboxylate
CID 901956
2-Pyridinecarboxylic acid, 5-(butylthio)-
CID 3052394
2-Pyridinecarboxylic acid, 5-((3-chloropropyl)thio)-
CID 3052395
5-Chloro-2-picolinic acid
CID 2762872
2-Pyridinecarboxylic acid [2-(5-chloro-2-thiophenyl)-2-oxoethyl] ester
CID 3304102
Methyl 4-[(2,6-dichlorophenyl)sulfanyl]-2-pyridinecarboxylate
CID 1476825
3-Benzoylsulfanylpyridine-2-carboxylic acid
CID 12361733
5-(Benzylsulfanyl)pyridine-2-carboxylic acid
CID 901955
3-[(3-Chlorobenzoyl)sulfanyl]pyridine-2-carboxylic acid
CID 12361734

Frequently Asked Questions

What is the IUPAC name of sodium 5-(4-chlorophenyl)sulfanylpyridine-2-carboxylate?
The IUPAC name of sodium 5-(4-chlorophenyl)sulfanylpyridine-2-carboxylate (CID 23711158) is sodium 5-(4-chlorophenyl)sulfanylpyridine-2-carboxylate.
What is the SMILES notation for sodium 5-(4-chlorophenyl)sulfanylpyridine-2-carboxylate?
The canonical SMILES for sodium 5-(4-chlorophenyl)sulfanylpyridine-2-carboxylate is O=C([O-])c1ccc(Sc2ccc(Cl)cc2)cn1.[Na+].
What is the InChIKey of sodium 5-(4-chlorophenyl)sulfanylpyridine-2-carboxylate?
The InChIKey is BOIMSDXOVWBVHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8ClNO2S.Na/c13-8-1-3-9(4-2-8)17-10-5-6-11(12(15)16)14-7-10;/h1-7H,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 5-(4-chlorophenyl)sulfanylpyridine-2-carboxylate?
sodium 5-(4-chlorophenyl)sulfanylpyridine-2-carboxylate has a molecular weight of 287.70 g/mol, XLogP of -0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(4-chlorophenyl)sulfanylpyridine-2-carboxylate is sourced from PubChem (CID 23711158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).