2,3,4,5,6-pentachlorophenol;toluene

C13H9Cl5O — CID 87345161

IUPAC2,3,4,5,6-pentachlorophenol;toluene
SMILESCc1ccccc1.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H8.C6HCl5O/c1-7-5-3-2-4-6-7;7-1-2(8)4(10)6(12)5(11)3(1)9/h2-6H,1H3;12H
InChIKeyDJDITFKFFNZTFM-UHFFFAOYSA-N
MW358.48 g/mol
LogP6.65
Rot. Bonds

About 2,3,4,5,6-pentachlorophenol;toluene

2,3,4,5,6-pentachlorophenol;toluene (PubChem CID 87345161) has the molecular formula C13H9Cl5O and a molecular weight of 358.48 g/mol. Its IUPAC name is 2,3,4,5,6-pentachlorophenol;toluene.

Molecular Properties

Compound Name2,3,4,5,6-pentachlorophenol;toluene
PubChem CID87345161
Molecular FormulaC13H9Cl5O
Molecular Weight358.48 g/mol
Exact Mass355.91
IUPAC Name2,3,4,5,6-pentachlorophenol;toluene
SMILESCc1ccccc1.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C7H8.C6HCl5O/c1-7-5-3-2-4-6-7;7-1-2(8)4(10)6(12)5(11)3(1)9/h2-6H,1H3;12H
InChIKeyDJDITFKFFNZTFM-UHFFFAOYSA-N
XLogP6.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 56.65
H-Bond Donors ≤ 51
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'}

Analyze 2,3,4,5,6-pentachlorophenol;toluene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

chloromethane;toluene
CID 178022822
benzene;toluene
CID 158487474
methylcyclotriacontapentadecaene
CID 101240530
titanium(2+);toluene
CID 22023820
methanol;titanium;toluene
CID 160815635
chloromethane;toluene;dihydrochloride
CID 174689155
hydroxysilane;toluene
CID 174524422
toluene;hydrate
CID 22272177
ethane;toluene
CID 91350799
toluene;dihydrochloride
CID 66712893
toluene;tetrahydrochloride
CID 174345064
iridium;toluene
CID 160574470

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentachlorophenol;toluene?
The IUPAC name of 2,3,4,5,6-pentachlorophenol;toluene (CID 87345161) is 2,3,4,5,6-pentachlorophenol;toluene.
What is the SMILES notation for 2,3,4,5,6-pentachlorophenol;toluene?
The canonical SMILES for 2,3,4,5,6-pentachlorophenol;toluene is Cc1ccccc1.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4,5,6-pentachlorophenol;toluene?
The InChIKey is DJDITFKFFNZTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C6HCl5O/c1-7-5-3-2-4-6-7;7-1-2(8)4(10)6(12)5(11)3(1)9/h2-6H,1H3;12H.
What are the key properties of 2,3,4,5,6-pentachlorophenol;toluene?
2,3,4,5,6-pentachlorophenol;toluene has a molecular weight of 358.48 g/mol, XLogP of 6.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentachlorophenol;toluene is sourced from PubChem (CID 87345161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).