sodium 3-phosphanylbenzoate

C7H6NaO2P — CID 162334368

IUPACsodium 3-phosphanylbenzoate
SMILESO=C([O-])c1cccc(P)c1.[Na+]
InChIInChI=1S/C7H7O2P.Na/c8-7(9)5-2-1-3-6(10)4-5;/h1-4H,10H2,(H,8,9);/q;+1/p-1
InChIKeyIWBCGQQASDCCCD-UHFFFAOYSA-M
MW176.09 g/mol
LogP-3.45
Rot. Bonds1

About sodium 3-phosphanylbenzoate

sodium 3-phosphanylbenzoate (PubChem CID 162334368) has the molecular formula C7H6NaO2P and a molecular weight of 176.09 g/mol. Its IUPAC name is sodium 3-phosphanylbenzoate.

Molecular Properties

Compound Namesodium 3-phosphanylbenzoate
PubChem CID162334368
Molecular FormulaC7H6NaO2P
Molecular Weight176.09 g/mol
Exact Mass176.00
IUPAC Namesodium 3-phosphanylbenzoate
SMILESO=C([O-])c1cccc(P)c1.[Na+]
InChIInChI=1S/C7H7O2P.Na/c8-7(9)5-2-1-3-6(10)4-5;/h1-4H,10H2,(H,8,9);/q;+1/p-1
InChIKeyIWBCGQQASDCCCD-UHFFFAOYSA-M
XLogP-3.45
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.09
LogP ≤ 5-3.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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
disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate
CID 101498255
sodium 3-iodylbenzoate
CID 102059154
cesium 3-aminobenzoate
CID 134897140
dipotassium;3-sulfidocarbonylbenzoate
CID 141023598
gallium tris(3-methylbenzoate)
CID 22604030
bismuth tris(3-fluorobenzoate)
CID 132504465
calcium;3-carboxybenzoate;hydroxide
CID 140685957
CID 101297342
CID 101297342
sodium 3-(bromomethyl)benzoate
CID 102001976

Frequently Asked Questions

What is the IUPAC name of sodium 3-phosphanylbenzoate?
The IUPAC name of sodium 3-phosphanylbenzoate (CID 162334368) is sodium 3-phosphanylbenzoate.
What is the SMILES notation for sodium 3-phosphanylbenzoate?
The canonical SMILES for sodium 3-phosphanylbenzoate is O=C([O-])c1cccc(P)c1.[Na+].
What is the InChIKey of sodium 3-phosphanylbenzoate?
The InChIKey is IWBCGQQASDCCCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7O2P.Na/c8-7(9)5-2-1-3-6(10)4-5;/h1-4H,10H2,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 3-phosphanylbenzoate?
sodium 3-phosphanylbenzoate has a molecular weight of 176.09 g/mol, XLogP of -3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-phosphanylbenzoate is sourced from PubChem (CID 162334368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).