sodium 2,3,4,5-tetrachlorophenolate

C6HCl4NaO — CID 23677949

IUPACsodium 2,3,4,5-tetrachlorophenolate
SMILES[Na+].[O-]c1cc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6H2Cl4O.Na/c7-2-1-3(11)5(9)6(10)4(2)8;/h1,11H;/q;+1/p-1
InChIKeyYBXNXQNSYXJDAZ-UHFFFAOYSA-M
MW253.88 g/mol
LogP0.38
Rot. Bonds

About sodium 2,3,4,5-tetrachlorophenolate

sodium 2,3,4,5-tetrachlorophenolate (PubChem CID 23677949) has the molecular formula C6HCl4NaO and a molecular weight of 253.88 g/mol. Its IUPAC name is sodium 2,3,4,5-tetrachlorophenolate.

Molecular Properties

Compound Namesodium 2,3,4,5-tetrachlorophenolate
PubChem CID23677949
Molecular FormulaC6HCl4NaO
Molecular Weight253.88 g/mol
Exact Mass251.87
IUPAC Namesodium 2,3,4,5-tetrachlorophenolate
SMILES[Na+].[O-]c1cc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C6H2Cl4O.Na/c7-2-1-3(11)5(9)6(10)4(2)8;/h1,11H;/q;+1/p-1
InChIKeyYBXNXQNSYXJDAZ-UHFFFAOYSA-M
XLogP0.38
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.88
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5-pentachlorobenzene;sulfane
CID 20531825
1,2,3,4-tetrachloro-5-iodobenzene
CID 2802859
1,2,3,4,5,6,7-heptachlorobiphenylene
CID 101459964
formic acid;1,2,3,4,5-pentachlorobenzene
CID 159674578
sodium 3,4,6-trichloro-2-[(2,3,5-trichloro-6-oxidophenyl)methyl]phenolate
CID 139595602
4,5-dichloropyridazin-3-olate
CID 40776020
sodium 2,5-dichlorophenolate
CID 23667212
2,3,4,5,6-pentachlorophenol;2,3,4,6-tetrachlorophenol
CID 158166722
potassium hydroxy-(2,3,4,6-tetrachlorophenyl)borinate
CID 102469584
(2,3,4,5-tetrachlorophenyl)phosphinous acid
CID 139832063
1,2,3,4,5,6,7,9,10-nonachloroanthracene
CID 90685871
1,2,3,4-tetrachloro-5-methoxybenzene
CID 13649

Frequently Asked Questions

What is the IUPAC name of sodium 2,3,4,5-tetrachlorophenolate?
The IUPAC name of sodium 2,3,4,5-tetrachlorophenolate (CID 23677949) is sodium 2,3,4,5-tetrachlorophenolate.
What is the SMILES notation for sodium 2,3,4,5-tetrachlorophenolate?
The canonical SMILES for sodium 2,3,4,5-tetrachlorophenolate is [Na+].[O-]c1cc(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of sodium 2,3,4,5-tetrachlorophenolate?
The InChIKey is YBXNXQNSYXJDAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H2Cl4O.Na/c7-2-1-3(11)5(9)6(10)4(2)8;/h1,11H;/q;+1/p-1.
What are the key properties of sodium 2,3,4,5-tetrachlorophenolate?
sodium 2,3,4,5-tetrachlorophenolate has a molecular weight of 253.88 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,4,5-tetrachlorophenolate is sourced from PubChem (CID 23677949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).