(1S,6R)-1,2,6-trichlorocyclohexa-2,4-dien-1-ol

C6H5Cl3O — CID 97049826

IUPAC(1S,6R)-1,2,6-trichlorocyclohexa-2,4-dien-1-ol
SMILESO[C@@]1(Cl)C(Cl)=CC=C[C@H]1Cl
InChIInChI=1S/C6H5Cl3O/c7-4-2-1-3-5(8)6(4,9)10/h1-4,10H/t4-,6-/m1/s1
InChIKeyLLFLXWLPLGXVGO-INEUFUBQSA-N
MW199.46 g/mol
LogP2.21
Rot. Bonds

About (1S,6R)-1,2,6-trichlorocyclohexa-2,4-dien-1-ol

(1S,6R)-1,2,6-trichlorocyclohexa-2,4-dien-1-ol (PubChem CID 97049826) has the molecular formula C6H5Cl3O and a molecular weight of 199.46 g/mol. Its IUPAC name is (1S,6R)-1,2,6-trichlorocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name(1S,6R)-1,2,6-trichlorocyclohexa-2,4-dien-1-ol
PubChem CID97049826
Molecular FormulaC6H5Cl3O
Molecular Weight199.46 g/mol
Exact Mass197.94
IUPAC Name(1S,6R)-1,2,6-trichlorocyclohexa-2,4-dien-1-ol
SMILESO[C@@]1(Cl)C(Cl)=CC=C[C@H]1Cl
InChIInChI=1S/C6H5Cl3O/c7-4-2-1-3-5(8)6(4,9)10/h1-4,10H/t4-,6-/m1/s1
InChIKeyLLFLXWLPLGXVGO-INEUFUBQSA-N
XLogP2.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-1,2,6-trichlorocyclohexa-2,4-dien-1-ol?
The IUPAC name of (1S,6R)-1,2,6-trichlorocyclohexa-2,4-dien-1-ol (CID 97049826) is (1S,6R)-1,2,6-trichlorocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for (1S,6R)-1,2,6-trichlorocyclohexa-2,4-dien-1-ol?
The canonical SMILES for (1S,6R)-1,2,6-trichlorocyclohexa-2,4-dien-1-ol is O[C@@]1(Cl)C(Cl)=CC=C[C@H]1Cl.
What is the InChIKey of (1S,6R)-1,2,6-trichlorocyclohexa-2,4-dien-1-ol?
The InChIKey is LLFLXWLPLGXVGO-INEUFUBQSA-N. The full InChI is InChI=1S/C6H5Cl3O/c7-4-2-1-3-5(8)6(4,9)10/h1-4,10H/t4-,6-/m1/s1.
What are the key properties of (1S,6R)-1,2,6-trichlorocyclohexa-2,4-dien-1-ol?
(1S,6R)-1,2,6-trichlorocyclohexa-2,4-dien-1-ol has a molecular weight of 199.46 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-1,2,6-trichlorocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 97049826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).