(2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane

C6H6BrCl5 — CID 102018824

IUPAC(2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane
SMILESClC1[C@H](Cl)[C@@H](Cl)C(Br)[C@H](Cl)[C@H]1Cl
InChIInChI=1S/C6H6BrCl5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1?,2-,3-,4+,5+,6?/m0/s1
InChIKeyYXLJVSSGAVWGFH-WCPZQMMSSA-N
MW335.28 g/mol
LogP3.80
Rot. Bonds

About (2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane

(2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane (PubChem CID 102018824) has the molecular formula C6H6BrCl5 and a molecular weight of 335.28 g/mol. Its IUPAC name is (2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane.

Molecular Properties

Compound Name(2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane
PubChem CID102018824
Molecular FormulaC6H6BrCl5
Molecular Weight335.28 g/mol
Exact Mass331.81
IUPAC Name(2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane
SMILESClC1[C@H](Cl)[C@@H](Cl)C(Br)[C@H](Cl)[C@H]1Cl
InChIInChI=1S/C6H6BrCl5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1?,2-,3-,4+,5+,6?/m0/s1
InChIKeyYXLJVSSGAVWGFH-WCPZQMMSSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane?
The IUPAC name of (2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane (CID 102018824) is (2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane.
What is the SMILES notation for (2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane?
The canonical SMILES for (2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane is ClC1[C@H](Cl)[C@@H](Cl)C(Br)[C@H](Cl)[C@H]1Cl.
What is the InChIKey of (2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane?
The InChIKey is YXLJVSSGAVWGFH-WCPZQMMSSA-N. The full InChI is InChI=1S/C6H6BrCl5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1?,2-,3-,4+,5+,6?/m0/s1.
What are the key properties of (2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane?
(2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane has a molecular weight of 335.28 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S,6R)-1-bromo-2,3,4,5,6-pentachlorocyclohexane is sourced from PubChem (CID 102018824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).