sodium 2,3,5,6-tetrachlorobenzoate

C7HCl4NaO2 — CID 119025808

IUPACsodium 2,3,5,6-tetrachlorobenzoate
SMILESO=C([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl.[Na+]
InChIInChI=1S/C7H2Cl4O2.Na/c8-2-1-3(9)6(11)4(5(2)10)7(12)13;/h1H,(H,12,13);/q;+1/p-1
InChIKeyGUHWQVZRQNQCRJ-UHFFFAOYSA-M
MW281.89 g/mol
LogP-0.33
Rot. Bonds1

About sodium 2,3,5,6-tetrachlorobenzoate

sodium 2,3,5,6-tetrachlorobenzoate (PubChem CID 119025808) has the molecular formula C7HCl4NaO2 and a molecular weight of 281.89 g/mol. Its IUPAC name is sodium 2,3,5,6-tetrachlorobenzoate.

Molecular Properties

Compound Namesodium 2,3,5,6-tetrachlorobenzoate
PubChem CID119025808
Molecular FormulaC7HCl4NaO2
Molecular Weight281.89 g/mol
Exact Mass279.86
IUPAC Namesodium 2,3,5,6-tetrachlorobenzoate
SMILESO=C([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl.[Na+]
InChIInChI=1S/C7H2Cl4O2.Na/c8-2-1-3(9)6(11)4(5(2)10)7(12)13;/h1H,(H,12,13);/q;+1/p-1
InChIKeyGUHWQVZRQNQCRJ-UHFFFAOYSA-M
XLogP-0.33
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.89
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,6-Trichlorobenzoic acid
CID 5759
2,5-Dichlorobenzoic acid
CID 5784
2,3-Dichlorobenzoic acid
CID 5765
Pentachlorobenzoic acid
CID 13896
2,4,5-Trichlorobenzoic acid
CID 5786
3,4,5-Trichlorobenzoic acid
CID 5812
2,3,5-Trichlorobenzoic acid
CID 66121
2,3,5,6-Tetrachlorobenzoic acid
CID 5762
2,3,4,5-Tetrachlorobenzoic Acid
CID 5782
2,3,6-TBA-dimethylammonium
CID 18905
Chlorfenac-sodium
CID 23691996
2,3,4-Trichlorobenzoic acid
CID 5783

Frequently Asked Questions

What is the IUPAC name of sodium 2,3,5,6-tetrachlorobenzoate?
The IUPAC name of sodium 2,3,5,6-tetrachlorobenzoate (CID 119025808) is sodium 2,3,5,6-tetrachlorobenzoate.
What is the SMILES notation for sodium 2,3,5,6-tetrachlorobenzoate?
The canonical SMILES for sodium 2,3,5,6-tetrachlorobenzoate is O=C([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl.[Na+].
What is the InChIKey of sodium 2,3,5,6-tetrachlorobenzoate?
The InChIKey is GUHWQVZRQNQCRJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H2Cl4O2.Na/c8-2-1-3(9)6(11)4(5(2)10)7(12)13;/h1H,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2,3,5,6-tetrachlorobenzoate?
sodium 2,3,5,6-tetrachlorobenzoate has a molecular weight of 281.89 g/mol, XLogP of -0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3,5,6-tetrachlorobenzoate is sourced from PubChem (CID 119025808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).