2-iodophenol;3,4,5-trichlorophenol

C12H8Cl3IO2 — CID 154941480

IUPAC2-iodophenol;3,4,5-trichlorophenol
SMILESOc1cc(Cl)c(Cl)c(Cl)c1.Oc1ccccc1I
InChIInChI=1S/C6H3Cl3O.C6H5IO/c7-4-1-3(10)2-5(8)6(4)9;7-5-3-1-2-4-6(5)8/h1-2,10H;1-4,8H
InChIKeyAAOZTRLYEZVTPR-UHFFFAOYSA-N
MW417.46 g/mol
LogP5.35
Rot. Bonds

About 2-iodophenol;3,4,5-trichlorophenol

2-iodophenol;3,4,5-trichlorophenol (PubChem CID 154941480) has the molecular formula C12H8Cl3IO2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-iodophenol;3,4,5-trichlorophenol.

Molecular Properties

Compound Name2-iodophenol;3,4,5-trichlorophenol
PubChem CID154941480
Molecular FormulaC12H8Cl3IO2
Molecular Weight417.46 g/mol
Exact Mass415.86
IUPAC Name2-iodophenol;3,4,5-trichlorophenol
SMILESOc1cc(Cl)c(Cl)c(Cl)c1.Oc1ccccc1I
InChIInChI=1S/C6H3Cl3O.C6H5IO/c7-4-1-3(10)2-5(8)6(4)9;7-5-3-1-2-4-6(5)8/h1-2,10H;1-4,8H
InChIKeyAAOZTRLYEZVTPR-UHFFFAOYSA-N
XLogP5.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-iodophenol
CID 10784
2,5-dichlorophenol;2-iodophenol
CID 70439012
sodium;2,6-dichlorophenolate;2-iodophenol
CID 175356810
2-iodophenol;4-iodophenol
CID 67440889
2-iodophenol;3-iodophenol
CID 68975809
1,2,3,4,5-pentachlorobenzene;phenol
CID 159935544
phenol;2,3,5-trichlorophenol
CID 172810083
sodium;2-(2,6-dichlorophenyl)-3-iodophenol;hydride
CID 173433911
bis(2-chlorophenol);tungsten
CID 88625581
sodium;2,6-dichloro-3-iodophenol;hydride
CID 175253528
1,4-dichloronaphthalen-2-ol
CID 12578005
4-chlorodibenzofuran-2-ol
CID 170647423

Frequently Asked Questions

What is the IUPAC name of 2-iodophenol;3,4,5-trichlorophenol?
The IUPAC name of 2-iodophenol;3,4,5-trichlorophenol (CID 154941480) is 2-iodophenol;3,4,5-trichlorophenol.
What is the SMILES notation for 2-iodophenol;3,4,5-trichlorophenol?
The canonical SMILES for 2-iodophenol;3,4,5-trichlorophenol is Oc1cc(Cl)c(Cl)c(Cl)c1.Oc1ccccc1I.
What is the InChIKey of 2-iodophenol;3,4,5-trichlorophenol?
The InChIKey is AAOZTRLYEZVTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl3O.C6H5IO/c7-4-1-3(10)2-5(8)6(4)9;7-5-3-1-2-4-6(5)8/h1-2,10H;1-4,8H.
What are the key properties of 2-iodophenol;3,4,5-trichlorophenol?
2-iodophenol;3,4,5-trichlorophenol has a molecular weight of 417.46 g/mol, XLogP of 5.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodophenol;3,4,5-trichlorophenol is sourced from PubChem (CID 154941480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).