dipotassium;3-sulfidocarbonylbenzoate

C8H4K2O3S — CID 141023598

IUPACdipotassium;3-sulfidocarbonylbenzoate
SMILESO=C([O-])c1cccc(C(=O)[S-])c1.[K+].[K+]
InChIInChI=1S/C8H6O3S.2K/c9-7(10)5-2-1-3-6(4-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;/q;2*+1/p-2
InChIKeyIRDRPSKNNWHHNZ-UHFFFAOYSA-L
MW258.38 g/mol
LogP-6.25
Rot. Bonds2

About dipotassium;3-sulfidocarbonylbenzoate

dipotassium;3-sulfidocarbonylbenzoate (PubChem CID 141023598) has the molecular formula C8H4K2O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is dipotassium;3-sulfidocarbonylbenzoate.

Molecular Properties

Compound Namedipotassium;3-sulfidocarbonylbenzoate
PubChem CID141023598
Molecular FormulaC8H4K2O3S
Molecular Weight258.38 g/mol
Exact Mass257.92
IUPAC Namedipotassium;3-sulfidocarbonylbenzoate
SMILESO=C([O-])c1cccc(C(=O)[S-])c1.[K+].[K+]
InChIInChI=1S/C8H6O3S.2K/c9-7(10)5-2-1-3-6(4-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;/q;2*+1/p-2
InChIKeyIRDRPSKNNWHHNZ-UHFFFAOYSA-L
XLogP-6.25
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 5-6.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze dipotassium;3-sulfidocarbonylbenzoate 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

bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
sodium 3-carboxybenzoate
CID 23668865
calcium;3-carboxybenzoate;hydroxide
CID 140685957
benzene-1,3-dicarboxylate;bis(tetraphenylphosphanium)
CID 20544407
potassium;3-carboxybenzoate;triphenylphosphanium;hydroxide
CID 159149047
calcium bis(3-sulfooxycarbonylbenzoate)
CID 87276360
bismuth tris(3-fluorobenzoate)
CID 132504465
sodium 3-phosphanylbenzoate
CID 162334368
cesium 3-aminobenzoate
CID 134897140
gallium tris(3-methylbenzoate)
CID 22604030
CID 101297342
CID 101297342

Frequently Asked Questions

What is the IUPAC name of dipotassium;3-sulfidocarbonylbenzoate?
The IUPAC name of dipotassium;3-sulfidocarbonylbenzoate (CID 141023598) is dipotassium;3-sulfidocarbonylbenzoate.
What is the SMILES notation for dipotassium;3-sulfidocarbonylbenzoate?
The canonical SMILES for dipotassium;3-sulfidocarbonylbenzoate is O=C([O-])c1cccc(C(=O)[S-])c1.[K+].[K+].
What is the InChIKey of dipotassium;3-sulfidocarbonylbenzoate?
The InChIKey is IRDRPSKNNWHHNZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H6O3S.2K/c9-7(10)5-2-1-3-6(4-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;/q;2*+1/p-2.
What are the key properties of dipotassium;3-sulfidocarbonylbenzoate?
dipotassium;3-sulfidocarbonylbenzoate has a molecular weight of 258.38 g/mol, XLogP of -6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-sulfidocarbonylbenzoate is sourced from PubChem (CID 141023598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).