sodium 3-iodylbenzoate

C7H4INaO4 — CID 102059154

IUPACsodium 3-iodylbenzoate
SMILESO=C([O-])c1cccc(I(=O)=O)c1.[Na+]
InChIInChI=1S/C7H5IO4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H,9,10);/q;+1/p-1
InChIKeyKOBNMAROZQECKT-UHFFFAOYSA-M
MW302.00 g/mol
LogP-2.58
Rot. Bonds2

About sodium 3-iodylbenzoate

sodium 3-iodylbenzoate (PubChem CID 102059154) has the molecular formula C7H4INaO4 and a molecular weight of 302.00 g/mol. Its IUPAC name is sodium 3-iodylbenzoate.

Molecular Properties

Compound Namesodium 3-iodylbenzoate
PubChem CID102059154
Molecular FormulaC7H4INaO4
Molecular Weight302.00 g/mol
Exact Mass301.91
IUPAC Namesodium 3-iodylbenzoate
SMILESO=C([O-])c1cccc(I(=O)=O)c1.[Na+]
InChIInChI=1S/C7H5IO4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H,9,10);/q;+1/p-1
InChIKeyKOBNMAROZQECKT-UHFFFAOYSA-M
XLogP-2.58
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.00
LogP ≤ 5-2.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
sodium 3-carboxybenzoate
CID 23668865
sodium 3-phosphanylbenzoate
CID 162334368
gallium tris(3-methylbenzoate)
CID 22604030
CID 101297342
CID 101297342
disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate
CID 101498255
bismuth tris(3-fluorobenzoate)
CID 132504465
cesium 3-aminobenzoate
CID 134897140
calcium;3-carboxybenzoate;hydroxide
CID 140685957
dipotassium;3-sulfidocarbonylbenzoate
CID 141023598
3-(2-phenylethynyl)benzoate
CID 6994341

Frequently Asked Questions

What is the IUPAC name of sodium 3-iodylbenzoate?
The IUPAC name of sodium 3-iodylbenzoate (CID 102059154) is sodium 3-iodylbenzoate.
What is the SMILES notation for sodium 3-iodylbenzoate?
The canonical SMILES for sodium 3-iodylbenzoate is O=C([O-])c1cccc(I(=O)=O)c1.[Na+].
What is the InChIKey of sodium 3-iodylbenzoate?
The InChIKey is KOBNMAROZQECKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5IO4.Na/c9-7(10)5-2-1-3-6(4-5)8(11)12;/h1-4H,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 3-iodylbenzoate?
sodium 3-iodylbenzoate has a molecular weight of 302.00 g/mol, XLogP of -2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-iodylbenzoate is sourced from PubChem (CID 102059154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).