sodium 2,3,4-tribromophenolate

C6H2Br3NaO — CID 23695920

IUPACsodium 2,3,4-tribromophenolate
SMILES[Na+].[O-]c1ccc(Br)c(Br)c1Br
InChIInChI=1S/C6H3Br3O.Na/c7-3-1-2-4(10)6(9)5(3)8;/h1-2,10H;/q;+1/p-1
InChIKeyIVBGSZGHBSZZII-UHFFFAOYSA-M
MW352.78 g/mol
LogP0.05
Rot. Bonds

About sodium 2,3,4-tribromophenolate

sodium 2,3,4-tribromophenolate (PubChem CID 23695920) has the molecular formula C6H2Br3NaO and a molecular weight of 352.78 g/mol. Its IUPAC name is sodium 2,3,4-tribromophenolate.

Molecular Properties

Compound Namesodium 2,3,4-tribromophenolate
PubChem CID23695920
Molecular FormulaC6H2Br3NaO
Molecular Weight352.78 g/mol
Exact Mass349.76
IUPAC Namesodium 2,3,4-tribromophenolate
SMILES[Na+].[O-]c1ccc(Br)c(Br)c1Br
InChIInChI=1S/C6H3Br3O.Na/c7-3-1-2-4(10)6(9)5(3)8;/h1-2,10H;/q;+1/p-1
InChIKeyIVBGSZGHBSZZII-UHFFFAOYSA-M
XLogP0.05
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2,3,4-tribromophenolate?
The IUPAC name of sodium 2,3,4-tribromophenolate (CID 23695920) is sodium 2,3,4-tribromophenolate.
What is the SMILES notation for sodium 2,3,4-tribromophenolate?
The canonical SMILES for sodium 2,3,4-tribromophenolate is [Na+].[O-]c1ccc(Br)c(Br)c1Br.
What is the InChIKey of sodium 2,3,4-tribromophenolate?
The InChIKey is IVBGSZGHBSZZII-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3Br3O.Na/c7-3-1-2-4(10)6(9)5(3)8;/h1-2,10H;/q;+1/p-1.
What are the key properties of sodium 2,3,4-tribromophenolate?
sodium 2,3,4-tribromophenolate has a molecular weight of 352.78 g/mol, XLogP of 0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,4-tribromophenolate is sourced from PubChem (CID 23695920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).