sodium 2-benzyl-4-chlorophenolate

C13H10ClNaO — CID 23669620

IUPACsodium 2-benzyl-4-chlorophenolate
SMILES[Na+].[O-]c1ccc(Cl)cc1Cc1ccccc1
InChIInChI=1S/C13H11ClO.Na/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10;/h1-7,9,15H,8H2;/q;+1/p-1
InChIKeyIKTQYDFRYXBKPM-UHFFFAOYSA-M
MW240.67 g/mol
LogP0.01
Rot. Bonds2

About sodium 2-benzyl-4-chlorophenolate

sodium 2-benzyl-4-chlorophenolate (PubChem CID 23669620) has the molecular formula C13H10ClNaO and a molecular weight of 240.67 g/mol. Its IUPAC name is sodium 2-benzyl-4-chlorophenolate.

Molecular Properties

Compound Namesodium 2-benzyl-4-chlorophenolate
PubChem CID23669620
Molecular FormulaC13H10ClNaO
Molecular Weight240.67 g/mol
Exact Mass240.03
IUPAC Namesodium 2-benzyl-4-chlorophenolate
SMILES[Na+].[O-]c1ccc(Cl)cc1Cc1ccccc1
InChIInChI=1S/C13H11ClO.Na/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10;/h1-7,9,15H,8H2;/q;+1/p-1
InChIKeyIKTQYDFRYXBKPM-UHFFFAOYSA-M
XLogP0.01
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.67
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium 2-benzyl-4-chlorophenolate?
The IUPAC name of sodium 2-benzyl-4-chlorophenolate (CID 23669620) is sodium 2-benzyl-4-chlorophenolate.
What is the SMILES notation for sodium 2-benzyl-4-chlorophenolate?
The canonical SMILES for sodium 2-benzyl-4-chlorophenolate is [Na+].[O-]c1ccc(Cl)cc1Cc1ccccc1.
What is the InChIKey of sodium 2-benzyl-4-chlorophenolate?
The InChIKey is IKTQYDFRYXBKPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11ClO.Na/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10;/h1-7,9,15H,8H2;/q;+1/p-1.
What are the key properties of sodium 2-benzyl-4-chlorophenolate?
sodium 2-benzyl-4-chlorophenolate has a molecular weight of 240.67 g/mol, XLogP of 0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-benzyl-4-chlorophenolate is sourced from PubChem (CID 23669620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).