sodium;1,2,3,4,5-pentachlorobenzene-6-ide;phenol

C12H6Cl5NaO — CID 172813188

IUPACsodium;1,2,3,4,5-pentachlorobenzene-6-ide;phenol
SMILESClc1[c-]c(Cl)c(Cl)c(Cl)c1Cl.Oc1ccccc1.[Na+]
InChIInChI=1S/C6Cl5.C6H6O.Na/c7-2-1-3(8)5(10)6(11)4(2)9;7-6-4-2-1-3-5-6;/h;1-5,7H;/q-1;;+1
InChIKeyDBCATEOJVQXABI-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.15
Rot. Bonds

About sodium;1,2,3,4,5-pentachlorobenzene-6-ide;phenol

sodium;1,2,3,4,5-pentachlorobenzene-6-ide;phenol (PubChem CID 172813188) has the molecular formula C12H6Cl5NaO and a molecular weight of 366.43 g/mol. Its IUPAC name is sodium;1,2,3,4,5-pentachlorobenzene-6-ide;phenol.

Molecular Properties

Compound Namesodium;1,2,3,4,5-pentachlorobenzene-6-ide;phenol
PubChem CID172813188
Molecular FormulaC12H6Cl5NaO
Molecular Weight366.43 g/mol
Exact Mass363.88
IUPAC Namesodium;1,2,3,4,5-pentachlorobenzene-6-ide;phenol
SMILESClc1[c-]c(Cl)c(Cl)c(Cl)c1Cl.Oc1ccccc1.[Na+]
InChIInChI=1S/C6Cl5.C6H6O.Na/c7-2-1-3(8)5(10)6(11)4(2)9;7-6-4-2-1-3-5-6;/h;1-5,7H;/q-1;;+1
InChIKeyDBCATEOJVQXABI-UHFFFAOYSA-N
XLogP3.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;1,2,3,4,5-pentachlorobenzene-6-ide;phenol?
The IUPAC name of sodium;1,2,3,4,5-pentachlorobenzene-6-ide;phenol (CID 172813188) is sodium;1,2,3,4,5-pentachlorobenzene-6-ide;phenol.
What is the SMILES notation for sodium;1,2,3,4,5-pentachlorobenzene-6-ide;phenol?
The canonical SMILES for sodium;1,2,3,4,5-pentachlorobenzene-6-ide;phenol is Clc1[c-]c(Cl)c(Cl)c(Cl)c1Cl.Oc1ccccc1.[Na+].
What is the InChIKey of sodium;1,2,3,4,5-pentachlorobenzene-6-ide;phenol?
The InChIKey is DBCATEOJVQXABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6Cl5.C6H6O.Na/c7-2-1-3(8)5(10)6(11)4(2)9;7-6-4-2-1-3-5-6;/h;1-5,7H;/q-1;;+1.
What are the key properties of sodium;1,2,3,4,5-pentachlorobenzene-6-ide;phenol?
sodium;1,2,3,4,5-pentachlorobenzene-6-ide;phenol has a molecular weight of 366.43 g/mol, XLogP of 3.15, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,2,3,4,5-pentachlorobenzene-6-ide;phenol is sourced from PubChem (CID 172813188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).